<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051208</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.5875" y3="1.1035" z3="1.7570"/>
                  <atom elementType="F" id="a2" x3="1.1829" y3="6.0138" z3="0.7845"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.5221"
                        y3="-1.4192"
                        z3="0.4825"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.0797"
                        y3="-3.7171"
                        z3="0.2660"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.1900"
                        y3="-0.4941"
                        z3="-0.3040"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.8661"
                        y3="-1.5341"
                        z3="0.0362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0946"
                        y3="-0.4077"
                        z3="-0.9958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2869"
                        y3="-0.0798"
                        z3="-1.1875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4215"
                        y3="-1.8540"
                        z3="0.1979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6352"
                        y3="-0.1738"
                        z3="-0.4651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7696"
                        y3="-1.9467"
                        z3="0.9209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3168"
                        y3="0.9635"
                        z3="-1.6550"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2792"
                        y3="-0.8203"
                        z3="-0.1466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.1513"
                        y3="-1.6218"
                        z3="0.7265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5396"
                        y3="2.2414"
                        z3="-0.8672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.6013"
                        y3="-0.1838"
                        z3="1.0636"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1114"
                        y3="-1.8580"
                        z3="-0.6054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.6848"
                        y3="2.3920"
                        z3="0.5240"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.2943"
                        y3="-1.3054"
                        z3="-0.2248"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.6310"
                        y3="3.4042"
                        z3="-1.6712"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7251"
                        y3="-0.5993"
                        z3="1.7941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2302"
                        y3="-2.2599"
                        z3="0.1236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5369"
                        y3="-1.6302"
                        z3="1.3239"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.8941"
                        y3="3.6820"
                        z3="1.0589"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.8452"
                        y3="4.6695"
                        z3="-1.1280"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.9759"
                        y3="4.8086"
                        z3="0.2428"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.0745"
                        y3="-3.3380"
                        z3="-0.3679"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.7460"
                        y3="-4.0350"
                        z3="-1.6840"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0453"
                        y3="-1.1148"
                        z3="-1.8390"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3123"
                        y3="-0.6832"
                        z3="-2.1049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1993"
                        y3="0.9727"
                        z3="-1.4730"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6559"
                        y3="-2.1511"
                        z3="0.9230"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.3963"
                        y3="-2.5855"
                        z3="-0.6216"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.6718"
                        y3="0.5593"
                        z3="0.3522"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3846"
                        y3="0.1169"
                        z3="-1.2069"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.9199"
                        y3="-2.9863"
                        z3="1.2369"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.7449"
                        y3="-1.3290"
                        z3="1.8290"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.4438"
                        y3="1.1504"
                        z3="-2.4231"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2428"
                        y3="0.8518"
                        z3="-2.2444"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.1939"
                        y3="-0.9533"
                        z3="1.5969"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.3020"
                        y3="-2.6365"
                        z3="1.1177"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.8588"
                        y3="-2.3372"
                        z3="-1.5475"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.3134"
                        y3="-2.0034"
                        z3="-1.0685"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.2656"
                        y3="-0.2826"
                        z3="-0.6060"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.5340"
                        y3="3.3224"
                        z3="-2.7531"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.9813"
                        y3="-0.1258"
                        z3="2.7397"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.4002"
                        y3="-1.9241"
                        z3="1.9149"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.0001"
                        y3="3.8280"
                        z3="2.1332"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.9092"
                        y3="5.5381"
                        z3="-1.7759"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.2358"
                        y3="-1.2299"
                        z3="-0.1502"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.7827"
                        y3="-3.3201"
                        z3="-2.5100"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.7680"
                        y3="-4.5192"
                        z3="-1.6217"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.4949"
                        y3="-4.8103"
                        z3="-1.8748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 F 1 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.3110031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,20,23,25,21,10,11,8,9,14,19,17,12,24,27,22,15,26,13,7,16,18,2,6,5,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1/rA:53SFOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s1s13;s13;s1s15;s3s14;s15;s16;s17;s21s22;s18;s20;s2s24s25;s4s22;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30725.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=000051208.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051208</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 19 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 1 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">16 18 26 19 50 27 7 8 9 10 11 14 12 13 29 10 30 31 11 32 33 34 35 36 37 15 38 39 16 17 19 40 41 18 20 21 22 42 24 43 44 25 45 23 46 23 27 47 26 48 26 49 28 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7793 1.7861 1.3375 1.4215 0.9724 1.2474 1.4616 1.4681 1.4679 1.468 1.4681 1.4615 1.5376 1.5148 1.1015 1.5325 1.0983 1.094 1.5325 1.0955 1.0988 1.0985 1.0938 1.0969 1.0985 1.5177 1.097 1.1033 1.4048 1.4071 1.5204 1.0983 1.0979 1.4068 1.4166 1.4033 1.3945 1.0867 1.4121 1.0952 1.0919 1.3935 1.0893 1.3939 1.0881 1.3897 1.4549 1.0867 1.3935 1.0893 1.384 1.0855 1.5251 1.093 1.0931 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 19 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 7 7 7 15 15 38 7 7 16 6 6 6 19 19 40 12 12 18 1 1 13 13 13 22 1 1 15 3 3 3 14 14 43 15 15 25 16 16 23 17 17 23 21 21 22 18 18 26 20 20 26 2 2 24 4 4 22 27 27 27 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 3 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">18 50 8 9 9 11 14 14 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 17 17 19 40 41 40 41 41 18 20 20 13 21 21 22 42 42 15 24 24 14 43 44 43 44 44 25 45 45 23 46 46 23 27 27 22 47 47 26 48 48 26 49 49 24 25 25 22 28 28 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">102.8192 107.1344 110.8025 110.8059 110.4479 110.4101 110.8065 110.812 112.4984 113.9457 106.5606 111.7303 104.5218 106.8146 110.8762 111.401 111.6352 109.8575 104.6233 108.2036 110.8585 111.5507 110.985 106.6236 109.3757 107.2818 110.8663 111.044 111.7219 109.8212 105.4736 107.7211 110.8369 109.7325 110.9109 108.2862 109.6448 107.3286 123.3381 110.6053 105.0718 108.7708 103.8471 103.0098 122.6042 118.7241 118.6485 110.676 111.8326 110.1492 109.8789 108.1855 105.9523 128.2144 113.9544 117.8206 122.2014 117.8826 119.8624 121.1038 118.0598 120.8363 126.8573 113.9297 119.188 108.7446 108.4955 105.7475 111.2542 113.1798 109.1786 122.2743 119.7551 117.9706 120.6504 120.8036 118.5459 119.8665 120.1681 119.9652 119.8642 118.6358 121.4997 121.6957 120.6922 117.6119 119.4621 120.1953 120.3426 120.026 120.4199 119.5539 121.4111 118.2442 120.3447 110.2427 110.2421 109.0709 111.2747 107.9713 107.9571</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">18 18 16 16 50 50 50 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 12 12 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 38 38 39 39 7 7 17 17 7 7 16 16 6 6 6 40 40 40 41 41 41 12 12 20 20 12 12 18 18 1 1 13 13 13 13 42 42 1 1 15 15 15 15 45 45 16 16 46 46 17 17 27 27 17 17 23 23 18 18 48 48 20 20 49 49 4 4 4 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">16 16 18 18 19 19 19 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 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">13 21 15 24 14 43 44 12 13 29 12 13 29 10 30 31 10 30 31 11 32 33 11 32 33 8 34 35 8 34 35 9 36 37 9 36 37 19 40 41 19 40 41 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 18 20 18 20 18 20 1 21 1 21 22 42 22 42 3 43 44 3 43 44 3 43 44 1 24 1 24 25 45 25 45 23 46 23 46 23 27 23 27 26 48 26 48 26 49 26 49 22 47 22 47 21 47 21 47 4 28 4 28 2 25 2 25 2 24 2 24 51 52 53 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-63.077 119.5903 46.4936 -135.356 -178.9033 -57.7604 59.2557 51.5042 179.9968 -62.4693 174.4708 -57.0366 60.4973 179.8284 57.1486 -63.943 56.6549 -66.0249 172.8834 -179.8771 61.461 -58.1147 -56.7056 -175.3675 65.0569 56.7612 -65.6152 174.0971 179.9189 57.5426 -62.7452 -56.8052 -176.3552 65.2339 -179.9597 60.4903 -57.9207 61.7705 -61.0984 -178.6388 -175.3041 61.8269 -55.7135 68.9535 -62.2565 -172.7634 -60.6886 168.1014 57.5945 -175.8341 52.9559 -57.551 -58.8597 122.9137 70.0226 -108.2039 -176.2472 5.5263 -56.93 66.1551 -178.0277 66.6403 -170.2745 -54.4574 -177.4156 -54.3304 61.4867 57.0301 177.4438 -65.7458 178.6307 -60.9556 55.8547 -65.6705 54.7432 171.5536 5.344 -175.8814 137.2939 -43.9314 -113.519 65.2557 3.7347 -178.9839 -178.0374 -0.756 178.7312 -1.1158 0.4335 -179.4135 179.2601 59.8247 -63.5416 -56.7435 -176.1789 60.4548 58.4955 -60.9398 175.6938 -2.3155 179.6211 178.9507 0.8873 -179.4741 0.4333 -0.5626 179.3447 178.1086 -1.7982 0.711 -179.1957 -0.0495 179.8147 179.7933 -0.3426 -179.0518 1.1012 -0.747 179.4061 0.0501 -179.9731 -179.8589 0.118 -0.3203 179.8623 179.5885 -0.2289 -0.0115 179.8005 -179.876 -0.064 -179.9167 0.1371 -0.0527 -179.9989 -179.601 0.2254 0.2505 -179.9231 179.9515 0.1258 -0.0253 -179.851 -118.3134 118.4448 0.0745 61.6344 -61.6074 -179.9776</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">316</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 20316 LenP2D= 61378.</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= 338 RedAO= T EigKep= 4.08D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 15 out of a maximum of 316</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="306">3.45777 3.47400 2.66325 2.78439 1.86993 2.39533 2.81769 2.81085 2.81343 2.80179 2.80300 2.80184 2.96781 2.88080 2.12215 2.90410 2.11707 2.08398 2.90311 2.08450 2.11595 2.11559 2.08853 2.08920 2.11467 2.87148 2.08810 2.09242 2.68506 2.67340 2.90053 2.10980 2.08835 2.68243 2.68622 2.69022 2.67788 2.07125 2.68251 2.09600 2.09927 2.66350 2.07201 2.64840 2.07028 2.68584 2.83562 2.06874 2.64504 2.06838 2.65270 2.06535 2.88433 2.09018 2.09031 2.07941 1.98721 1.91084 1.95105 1.97734 1.91159 1.91015 1.97586 1.97564 1.95316 1.96267 1.91444 1.93000 1.84879 1.84824 1.93263 1.93427 1.90955 1.90111 1.89376 1.89161 1.92839 1.90484 1.94126 1.90228 1.89901 1.88724 1.93074 1.94285 1.91010 1.89641 1.90065 1.88199 1.92871 1.89925 1.95098 1.90307 1.89315 1.88775 2.02854 1.90056 1.86940 1.88341 1.92594 1.84778 2.15478 2.07096 2.05668 1.94627 1.96559 1.89776 1.90104 1.88154 1.86818 2.17357 2.06019 2.04939 2.23146 1.95129 2.09794 2.14153 2.05182 2.08977 2.24413 1.92962 2.10914 1.84802 1.94915 1.93175 1.90609 1.93372 1.89512 2.14750 2.06218 2.07349 2.10767 2.08220 2.09324 2.06427 2.14581 2.07310 2.09799 2.11698 2.06811 2.07560 2.12098 2.08660 2.04349 2.13305 2.10663 2.06529 2.07674 2.14116 2.10341 2.10221 2.07756 1.94006 1.93876 1.90170 1.87571 1.90360 1.90339 -0.47928 2.73904 -0.02698 3.14098 -3.10071 -1.02782 1.08584 1.09782 -3.00056 -0.94880 -3.01538 -0.83057 1.22119 -3.07698 1.09440 -0.99047 0.99990 -1.11191 3.08640 3.08686 0.99543 -1.08534 -1.00504 -3.09647 1.10594 1.01539 -1.09495 3.10960 -3.04617 1.12667 -0.95197 -1.02189 -3.11097 1.08842 3.03955 0.95047 -1.13333 1.41805 -0.72538 -2.79285 -2.67833 1.46143 -0.60604 0.56903 -1.56153 2.73086 -1.63371 2.51892 0.52812 2.65468 0.52412 -1.46668 -1.17456 2.01034 1.02285 -2.07543 3.01800 -0.08028 -1.01623 1.12148 -3.11609 1.11510 -3.03038 -0.98476 -3.11220 -0.97449 1.07113 1.02752 3.11430 -1.11686 3.12049 -1.07591 0.97612 -1.10842 0.97836 3.03039 0.86903 -2.28196 3.00861 -0.14239 -1.26329 1.86890 0.10244 -3.12160 -3.08213 -0.02299 3.12493 -0.02961 0.02419 -3.13034 -3.13401 1.04800 -1.03866 -0.95408 -3.05525 1.14127 1.06723 -1.03394 -3.12060 0.03009 -3.14025 -3.10215 0.01069 -3.13320 0.00315 -0.00033 3.13602 3.07752 -0.07797 0.00602 3.13371 -0.00776 3.13498 -3.13614 0.00660 3.10667 -0.03035 -0.01092 3.13525 -0.00942 3.13610 3.13744 -0.00022 0.01102 3.13634 -3.11658 0.00874 -0.01019 -3.13596 3.13030 0.00453 3.14004 -0.00240 -0.00040 3.14035 -3.13992 0.00056 -0.00281 3.13767 -3.13341 0.00931 0.00432 -3.13615 -2.10080 2.09466 -0.00253 1.04164 -1.04608 3.13991</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">0.000069 0.000011 0.006034 0.001291</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.722239e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">16 18 26 19 50 27 7 8 9 10 11 14 12 13 29 10 30 31 11 32 33 34 35 36 37 15 38 39 16 17 19 40 41 18 20 21 22 42 24 43 44 25 45 23 46 23 27 47 26 48 26 49 28 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8298 1.8384 1.4094 1.4734 0.9895 1.2675 1.4912 1.4875 1.4889 1.4826 1.4833 1.4826 1.5705 1.5245 1.123 1.5368 1.1203 1.1028 1.5362 1.1031 1.1197 1.1195 1.1052 1.1055 1.119 1.5195 1.105 1.1073 1.4209 1.4147 1.5349 1.1164 1.1051 1.4194 1.4215 1.4236 1.417 1.0961 1.4195 1.1091 1.1109 1.4095 1.0965 1.4015 1.0955 1.4213 1.5006 1.0947 1.3997 1.0945 1.4037 1.0929 1.5263 1.1061 1.1061 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 19 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 7 7 7 15 15 38 7 7 16 6 6 6 19 19 40 12 12 18 1 1 13 13 13 22 1 1 15 3 3 3 14 14 43 15 15 25 16 16 23 17 17 23 21 21 22 18 18 26 20 20 26 2 2 24 4 4 22 27 27 27 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 3 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">18 50 8 9 9 11 14 14 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 17 17 19 40 41 40 41 41 18 20 20 13 21 21 22 42 42 15 24 24 14 43 44 43 44 44 25 45 45 23 46 46 23 27 27 22 47 47 26 48 48 26 49 49 24 25 25 22 28 28 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">113.8534 109.4816 111.7823 113.2617 109.5244 109.4395 113.2116 113.2076 111.9143 112.4564 109.6744 110.5729 105.9383 105.8978 110.7272 110.8264 109.4063 108.9243 108.5041 108.3891 110.4984 109.1333 111.2175 108.9917 108.8063 108.1354 110.6205 111.3176 109.4429 108.6522 108.9038 107.8296 110.5055 108.8202 111.7824 109.0364 108.4741 108.158 116.2265 108.9019 107.114 107.9104 110.3383 105.8687 123.4628 118.6557 117.8363 111.506 112.6232 108.7352 108.9223 107.8093 107.0361 124.537 118.0372 117.4238 127.8448 111.8052 120.2074 122.699 117.5605 119.7364 128.5801 110.5581 120.8453 105.8892 111.6715 110.68 109.2136 110.7931 108.5828 123.0394 118.1554 118.8046 120.7582 119.3027 119.9343 118.2779 122.9441 118.778 120.2046 121.2933 118.4957 118.9192 121.5273 119.553 117.0837 122.2145 120.7014 118.3318 118.9848 122.6834 120.517 120.4486 119.0343 111.1609 111.0807 108.9619 107.4721 109.0657 109.0519</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="148">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">18 18 16 16 50 50 50 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 12 12 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 38 38 39 39 7 7 17 17 7 7 16 16 6 6 6 40 40 40 41 41 41 12 12 20 20 12 12 18 18 1 1 13 13 13 13 42 42 1 1 15 15 15 15 45 45 16 16 46 46 17 17 27 27 17 17 23 23 18 18 48 48 20 20 49 49 4 4 4 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">16 16 18 18 19 19 19 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 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">13 21 15 24 14 43 44 12 13 29 12 13 29 10 30 31 10 30 31 11 32 33 11 32 33 8 34 35 8 34 35 9 36 37 9 36 37 19 40 41 19 40 41 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 18 20 18 20 18 20 1 21 1 21 22 42 22 42 3 43 44 3 43 44 3 43 44 1 24 1 24 25 45 25 45 23 46 23 46 23 27 23 27 26 48 26 48 26 49 26 49 22 47 22 47 21 47 21 47 4 28 4 28 2 25 2 25 2 24 2 24 51 52 53 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-27.5024 156.8852 -1.5139 179.9724 -177.7372 -58.9666 62.1328 62.8717 -171.9502 -54.3979 -172.8276 -47.6495 69.9028 -176.3505 62.6556 -56.8071 57.2831 -63.7108 176.8265 176.9127 57.0816 -62.1348 -57.567 -177.3981 63.3855 58.2023 -62.7052 178.1968 -174.4939 64.5986 -54.4994 -58.5557 -178.2498 62.3601 174.1383 54.4442 -64.9459 81.2605 -41.5467 -160.0036 -153.4384 83.7543 -34.7026 32.6038 -89.4724 156.4583 -93.6079 144.3159 30.2466 152.095 30.0188 -84.0505 -67.302 115.1989 58.6061 -118.8931 172.9287 -4.5705 -58.2445 64.233 -178.5617 63.8692 -173.6532 -56.448 -178.3287 -55.8511 61.3541 58.8602 178.4238 -64.0047 178.7765 -61.6599 55.9116 -63.5163 56.0474 173.6188 49.7898 -130.7386 172.3872 -8.1413 -72.3821 107.0894 5.8928 -178.8218 -176.5889 -1.3035 179.0231 -1.7147 1.3823 -179.3554 -179.5538 60.0614 -59.4976 -54.6533 -175.0381 65.4028 61.1591 -59.2257 -178.7848 1.715 -179.9059 -177.7594 0.6196 -179.5349 0.1731 -0.0253 179.6826 176.324 -4.472 0.3326 179.5366 -0.4523 179.6161 -179.699 0.3694 178.0181 -1.7237 -0.6286 179.6295 -0.5389 179.6841 179.7549 -0.0221 0.6324 179.7015 -178.5666 0.5025 -0.5751 -179.67 179.3594 0.2645 179.9144 -0.1575 -0.0169 179.9112 -179.8977 0.0294 -0.1507 179.7764 -179.5364 0.537 0.2442 -179.6824 -120.3895 119.9896 -0.1664 59.6823 -59.9386</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.5875" y3="1.1035" z3="1.7570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.1829" y3="6.0138" z3="0.7845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.5221"
                                 y3="-1.4192"
                                 z3="0.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.0797"
                                 y3="-3.7171"
                                 z3="0.2660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.1900"
                                 y3="-0.4941"
                                 z3="-0.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.8661"
                                 y3="-1.5341"
                                 z3="0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0946"
                                 y3="-0.4077"
                                 z3="-0.9958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2869"
                                 y3="-0.0798"
                                 z3="-1.1875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4215"
                                 y3="-1.8540"
                                 z3="0.1979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6352"
                                 y3="-0.1738"
                                 z3="-0.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7696"
                                 y3="-1.9467"
                                 z3="0.9209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3168"
                                 y3="0.9635"
                                 z3="-1.6550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2792"
                                 y3="-0.8203"
                                 z3="-0.1466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.1513"
                                 y3="-1.6218"
                                 z3="0.7265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5396"
                                 y3="2.2414"
                                 z3="-0.8672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.6013"
                                 y3="-0.1838"
                                 z3="1.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.1114"
                                 y3="-1.8580"
                                 z3="-0.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.6848"
                                 y3="2.3920"
                                 z3="0.5240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.2943"
                                 y3="-1.3054"
                                 z3="-0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.6310"
                                 y3="3.4042"
                                 z3="-1.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.7251"
                                 y3="-0.5993"
                                 z3="1.7941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.2302"
                                 y3="-2.2599"
                                 z3="0.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.5369"
                                 y3="-1.6302"
                                 z3="1.3239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.8941"
                                 y3="3.6820"
                                 z3="1.0589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.8452"
                                 y3="4.6695"
                                 z3="-1.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.9759"
                                 y3="4.8086"
                                 z3="0.2428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.0745"
                                 y3="-3.3380"
                                 z3="-0.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.7460"
                                 y3="-4.0350"
                                 z3="-1.6840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.0453"
                                 y3="-1.1148"
                                 z3="-1.8390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3123"
                                 y3="-0.6832"
                                 z3="-2.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1993"
                                 y3="0.9727"
                                 z3="-1.4730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6559"
                                 y3="-2.1511"
                                 z3="0.9230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.3963"
                                 y3="-2.5855"
                                 z3="-0.6216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.6718"
                                 y3="0.5593"
                                 z3="0.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3846"
                                 y3="0.1169"
                                 z3="-1.2069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.9199"
                                 y3="-2.9863"
                                 z3="1.2369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.7449"
                                 y3="-1.3290"
                                 z3="1.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.4438"
                                 y3="1.1504"
                                 z3="-2.4231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2428"
                                 y3="0.8518"
                                 z3="-2.2444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.1939"
                                 y3="-0.9533"
                                 z3="1.5969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.3020"
                                 y3="-2.6365"
                                 z3="1.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.8588"
                                 y3="-2.3372"
                                 z3="-1.5475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.3134"
                                 y3="-2.0034"
                                 z3="-1.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.2656"
                                 y3="-0.2826"
                                 z3="-0.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.5340"
                                 y3="3.3224"
                                 z3="-2.7531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.9813"
                                 y3="-0.1258"
                                 z3="2.7397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.4002"
                                 y3="-1.9241"
                                 z3="1.9149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.0001"
                                 y3="3.8280"
                                 z3="2.1332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.9092"
                                 y3="5.5381"
                                 z3="-1.7759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.2358"
                                 y3="-1.2299"
                                 z3="-0.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.7827"
                                 y3="-3.3201"
                                 z3="-2.5100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.7680"
                                 y3="-4.5192"
                                 z3="-1.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.4949"
                                 y3="-4.8103"
                                 z3="-1.8748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 F 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.3110031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,20,23,25,21,10,11,8,9,14,19,17,12,24,27,22,15,26,13,7,16,18,2,6,5,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1/rA:53SFOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s1s13;s13;s1s15;s3s14;s15;s16;s17;s21s22;s18;s20;s2s24s25;s4s22;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1563026 0.1148600 0.0752562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.10073 -0.05897 -0.05218 -0.04246 -0.01632 0.02931 0.03524 0.04192 0.06390 0.07617 0.08053 0.08447 0.08791 0.09286 0.09987 0.10117 0.10543 0.10806 0.11506 0.11869 0.12054 0.12578 0.13095 0.13309 0.13670 0.13962 0.14326 0.14610 0.15147 0.15347 0.15782 0.16383 0.16745 0.16952 0.17395 0.17653 0.17949 0.18308 0.18825 0.19029 0.19443 0.19873 0.20116 0.20432 0.20839 0.21597 0.22286 0.22559 0.23169 0.23443 0.23789 0.24418 0.24946 0.25144 0.25725 0.26462 0.26979 0.27477 0.27640 0.28185 0.28993 0.29161 0.29713 0.29986 0.30609 0.30953 0.31427 0.31853 0.32056 0.33077 0.33855 0.34301 0.34395 0.34973 0.35286 0.35548 0.35966 0.36255 0.36910 0.37000 0.37553 0.37976 0.38192 0.38480 0.38926 0.39401 0.39976 0.40448 0.41030 0.41643 0.41827 0.42385 0.43245 0.43596 0.43942 0.44358 0.44765 0.45425 0.46306 0.46678 0.47086 0.47381 0.48373 0.49882 0.50251 0.50943 0.51595 0.51658 0.52466 0.53988 0.54126 0.55156 0.55935 0.56829 0.57868 0.58171 0.60846 0.61691 0.62191 0.63013 0.63733 0.64823 0.65512 0.66283 0.66645 0.68765 0.71189 0.71282 0.72013 0.73537 0.73863 0.75545 0.76348 0.77595 0.78465 0.78933 0.80577 0.82827 0.83142 0.84920 0.85237 0.86078 0.87259 0.88344 0.89800 0.89982 0.90770 0.90884 0.91767 0.92792 0.93318 0.94430 0.94667 0.95765 0.96396 0.97050 0.98652 1.00045 1.01086 1.02064 1.02275 1.02762 1.04143 1.04867 1.05335 1.06290 1.07774 1.08759 1.09666 1.10098 1.11232 1.11831 1.13109 1.13361 1.14028 1.15189 1.16766 1.17826 1.18330 1.18785 1.20182 1.21787 1.24090 1.26423 1.26659 1.29898 1.31164 1.32469 1.35224 1.37235 1.39882 1.43841 1.45264 1.50662 1.55394 1.57749 1.66693 1.68285 1.71415 1.94686 5.15416 5.22430 5.27740 7.59260 22.28618 22.35464 22.49579 22.50752 22.51181 22.55654 22.56929 22.57569 22.59285 22.60816 22.62048 22.63483 22.63667 22.65057 22.67328 22.69509 22.69909 22.70598 22.72495 22.73911 22.79040 22.81921 31.54755 31.57214 41.50726 41.54647 52.99014 191.87513</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                                 y3="-0.837718"
                                 z3="1.651775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.251512"
                                 y3="-2.702293"
                                 z3="0.070762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.711641"
                                 y3="-2.052761"
                                 z3="1.2482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.160191"
                                 y3="3.584948"
                                 z3="1.238091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.660155"
                                 y3="4.540295"
                                 z3="-0.87516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.466929"
                                 y3="4.60527"
                                 z3="0.513686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.894446"
                                 y3="-3.994534"
                                 z3="-0.339608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.403476"
                                 y3="-4.69811"
                                 z3="-1.601965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.425594"
                                 y3="-0.964973"
                                 z3="-2.042791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.044711"
                                 y3="-0.629575"
                                 z3="-2.189736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.70154"
                                 y3="1.101039"
                                 z3="-1.818485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.371696"
                                 y3="-1.810228"
                                 z3="0.940323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.256144"
                                 y3="-2.385927"
                                 z3="-0.517648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.178671"
                                 y3="1.066155"
                                 z3="0.13842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.0610"
                                 y3="0.497982"
                                 z3="-1.321402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.744361"
                                 y3="-2.399595"
                                 z3="1.44728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.371809"
                                 y3="-0.67292"
                                 z3="1.801233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.504306"
                                 y3="1.240133"
                                 z3="-2.705082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.003795"
                                 y3="1.120818"
                                 z3="-1.781318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.146438"
                                 y3="-0.09122"
                                 z3="1.234722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.964251"
                                 y3="-1.854869"
                                 z3="1.451445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.826507"
                                 y3="-2.578333"
                                 z3="-1.573661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.885316"
                                 y3="-2.298881"
                                 z3="-0.793335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.043702"
                                 y3="-0.532631"
                                 z3="-1.117076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.341901"
                                 y3="3.299163"
                                 z3="-2.617655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.515599"
                                 y3="-0.329045"
                                 z3="2.547073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.525101"
                                 y3="-2.515603"
                                 z3="1.816073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.287383"
                                 y3="3.690717"
                                 z3="2.32005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.149612"
                                 y3="5.358579"
                                 z3="-1.409336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.064869"
                                 y3="-1.466665"
                                 z3="-0.164365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.523877"
                                 y3="-4.052062"
                                 z3="-2.491632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.330919"
                                 y3="-4.956495"
                                 z3="-1.521855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.985407"
                                 y3="-5.620787"
                                 z3="-1.74636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 F 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.3110031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,20,23,25,21,10,11,8,9,14,19,17,12,24,27,22,15,26,13,7,16,18,2,6,5,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1/rA:53SFOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s1s13;s13;s1s15;s3s14;s15;s16;s17;s21s22;s18;s20;s2s24s25;s4s22;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1702663 0.1105179 0.0761449</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= 311 312 312 312 312 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 20391 LenP2D= 61642.</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= 338 RedAO= T EigKep= 5.14D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 316 316 316 316 316 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.00492292555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.06641016103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061487235475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.35577383028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289363669254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.35196489438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003808935900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.47224323477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120278340390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.47895430210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006711067323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.47982536450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000871062405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48009501771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269653207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48010563479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010617079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48030604838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200413593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031541055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009362167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48030935295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006057600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031653073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007177787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031677453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031677810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031677826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031677838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.48031677832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1609.48031678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.604206365799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.341249070498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.343052515301e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.14058474e+00 1.21838130e-01 -1.90600540e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">16 9 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012119992 0.002282644 0.026570008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007924730 0.046254124 0.021372374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019651711 -0.009196336 0.029538956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024876164 -0.007063264 0.018914552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001182670 0.005529046 0.007337894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939106 -0.004777786 -0.005556402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582877 0.009524365 -0.000946649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011594588 0.007541954 0.015423746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009509286 0.001020659 0.013580502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011432977 -0.004832490 -0.011705250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005819679 -0.004382794 -0.008592881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017492608 -0.000847169 -0.006326631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416209 -0.003103739 -0.008409571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008003963 -0.005986808 -0.006180602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007692496 -0.003834710 -0.008163154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005913531 -0.007141987 -0.002666503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013054622 0.011283726 -0.002637873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606264 0.016136619 -0.007497562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004118632 0.001551021 -0.006809331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305577 -0.001844217 0.003267075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002755905 0.000182375 0.007901899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003007377 -0.003371945 -0.009219109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004301480 0.008223914 0.019331565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724404 0.003429372 0.012950962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249284 0.010124431 -0.018638170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008624544 -0.045435774 -0.009615935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635157 -0.017323909 -0.019836233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003652768 -0.000086710 0.004270405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004192683 -0.009248894 -0.012989335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516599 -0.008476074 -0.011316827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617032 0.005268548 -0.001161950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007379764 0.002334006 0.001946837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000991141 -0.009307736 -0.010403427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001524566 0.009418081 0.009199169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007127231 -0.001294742 -0.002327884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031090 -0.005791160 0.000725725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770723 0.007982403 0.010307863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005334562 -0.000009129 -0.000807783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004426459 -0.003932341 -0.003672747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002303853 0.010333774 0.009369461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289800 -0.006016206 -0.000130071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394671 -0.003055443 -0.004251335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009988663 -0.005709766 -0.009341514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011200789 0.009873798 -0.006794938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937148 -0.002614282 -0.004427669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326197 0.004959200 0.002972358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005354823 -0.005020390 -0.001143106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001461205 -0.001892995 0.004447006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609988 0.005861902 -0.003097582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015807042 0.001807262 -0.004640621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004621190 0.003797741 -0.007439644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008693831 -0.000932726 -0.003927480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003672588 -0.002189440 0.001247408</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046254124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009948579</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">-1609.51205052535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208897538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038450024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208910920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208954185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208968289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208969651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208969819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208969839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208969834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208969834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1609.51208970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602468975271e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.312115590189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329516777149e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</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="338">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-88.115483 -24.277333 -18.758929 -18.754956 -14.000337 -13.991036 -9.997615 -9.993912 -9.964111 -9.962330 -9.953344 -9.941777 -9.937961 -9.936631 -9.929616 -9.928526 -9.927504 -9.927391 -9.927004 -9.923863 -9.923597 -9.923220 -9.920791 -9.920478 -9.920177 -9.919121 -9.916410 -9.904097 -7.716935 -5.740558 -5.734106 -5.726666 -1.105491 -0.949258 -0.923836 -0.866847 -0.833447 -0.811326 -0.803955 -0.748069 -0.737439 -0.712948 -0.711367 -0.693277 -0.685187 -0.679752 -0.663737 -0.643321 -0.617109 -0.593684 -0.581910 -0.572228 -0.571147 -0.550091 -0.537849 -0.536182 -0.501931 -0.493186 -0.484953 -0.467458 -0.461711 -0.450869 -0.449678 -0.437321 -0.432707 -0.423402 -0.419750 -0.416285 -0.412308 -0.405846 -0.402737 -0.402059 -0.400992 -0.395592 -0.395371 -0.386333 -0.376981 -0.372246 -0.366862 -0.359008 -0.355883 -0.352122 -0.348295 -0.342835 -0.338512 -0.335210 -0.329509 -0.323021 -0.320972 -0.317206 -0.314616 -0.310680 -0.305391 -0.297237 -0.296606 -0.291023 -0.280146 -0.275631 -0.251736 -0.243930 -0.228449 -0.217854 -0.204875 -0.197879 -0.176883 -0.167517 -0.101600 -0.060002 -0.056100 -0.046105 -0.022113 -0.000673 0.006965 0.031559 0.052168 0.062929 0.072280 0.073912 0.079227 0.085455 0.092377 0.094624 0.098346 0.101598 0.104664 0.112701 0.117347 0.120438 0.123835 0.129184 0.131843 0.133157 0.136941 0.138205 0.142631 0.147780 0.149677 0.151101 0.153865 0.161316 0.166924 0.169361 0.172172 0.176827 0.179009 0.179228 0.186843 0.189459 0.193977 0.198226 0.201795 0.203781 0.211309 0.214003 0.221011 0.223033 0.231948 0.241253 0.243396 0.246317 0.246973 0.256915 0.262447 0.266938 0.273424 0.279355 0.281479 0.285876 0.291227 0.292603 0.296586 0.308799 0.311261 0.317092 0.319202 0.326098 0.329482 0.332711 0.337347 0.340057 0.347878 0.350467 0.353044 0.356853 0.358834 0.360580 0.364210 0.370129 0.373984 0.378929 0.382222 0.393104 0.397711 0.400634 0.407334 0.408555 0.409701 0.415805 0.419180 0.421405 0.426482 0.431938 0.438124 0.446823 0.450164 0.454794 0.461981 0.466271 0.473774 0.483102 0.490472 0.501555 0.503431 0.509927 0.525460 0.528169 0.540997 0.546882 0.557907 0.564770 0.567775 0.584556 0.593434 0.602134 0.609231 0.618973 0.628656 0.631505 0.640640 0.652787 0.659326 0.675732 0.684236 0.701259 0.720183 0.724246 0.730986 0.742017 0.755191 0.756551 0.772883 0.794068 0.798561 0.832496 0.838635 0.844259 0.851059 0.865456 0.876848 0.886338 0.890397 0.895049 0.900954 0.904478 0.920926 0.925995 0.937893 0.941780 0.946787 0.948525 0.954694 0.965263 0.970676 0.985412 0.995145 1.002610 1.007554 1.017533 1.035342 1.048354 1.055300 1.058305 1.064048 1.076305 1.090816 1.097443 1.099181 1.106654 1.112525 1.131075 1.137417 1.148098 1.154600 1.169657 1.191391 1.198588 1.202092 1.206955 1.227625 1.246685 1.268251 1.284364 1.302821 1.323720 1.344199 1.363315 1.384794 1.410291 1.466112 1.484684 1.540327 1.553334 1.642630 1.662627 1.670236 1.934464 5.121366 5.173968 5.340088 7.587593 22.281285 22.330454 22.486876 22.496623 22.496641 22.541098 22.561004 22.565699 22.587761 22.599943 22.611180 22.623425 22.630222 22.646226 22.659850 22.673477 22.683804 22.693525 22.700734 22.727763 22.768918 22.789560 31.538944 31.557655 41.476307 41.538938 52.988964 191.869976</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:jobdatetime.end">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S F O O N N 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</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S F O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.145209 -0.204768 -0.456180 -0.225383 -0.094966 -0.088094 -0.181415 -0.371919 -0.357336 -0.386594 -0.397498 -0.663836 0.634503 -0.314299 0.692403 -0.367481 -0.591893 -0.281687 -0.335356 -0.410934 -0.266369 0.335962 -0.389224 -0.445074 -0.401581 0.336010 0.089754 -0.792609 0.201133 0.186094 0.226928 0.226890 0.184745 0.200453 0.196448 0.208858 0.194985 0.236120 0.251888 0.204405 0.219750 0.253449 0.205181 0.191136 0.238841 0.254991 0.285531 0.275724 0.259059 0.345880 0.238486 0.239146 0.264533</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.48351066e-01 -1.06063454e-01 -1.97363829e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4105 -0.2696 -5.0165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5721</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.6556 9.9895 0.8374</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0504 -11.1515 18.2019 16.6556 9.9895 0.8374</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-136.4056 -9.2155 -24.7512 -69.3364 74.9557 -116.0251 33.5771 10.3290 -83.2865 29.7280</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9313.8829 -7999.6361 -1408.2194 1710.5736 643.5780 1310.5279 -222.6000 -53.2574 -171.5500 -3273.3871 -1788.0950 -1380.1332 154.7736 -103.3731 237.8436</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
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      <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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051208</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25FN2O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.45633"
                        y3="1.27588"
                        z3="1.70267"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.91894"
                        y3="5.74199"
                        z3="1.21368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.30732"
                        y3="-1.26708"
                        z3="0.44013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.83075"
                        y3="-4.49581"
                        z3="0.35227"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8288"
                        y3="-0.2671"
                        z3="-0.44536"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.59451"
                        y3="-1.0501"
                        z3="0.05569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4896"
                        y3="-0.29822"
                        z3="-1.14146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93029"
                        y3="0.12151"
                        z3="-1.36645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.17045"
                        y3="-1.55209"
                        z3="0.22469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.26099"
                        y3="0.23409"
                        z3="-0.60601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50016"
                        y3="-1.42612"
                        z3="0.98367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.90109"
                        y3="1.11808"
                        z3="-1.68107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.59532"
                        y3="-0.88095"
                        z3="-0.26864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.93043"
                        y3="-1.04646"
                        z3="0.69873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44273"
                        y3="2.30976"
                        z3="-0.85719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0884"
                        y3="-0.24277"
                        z3="0.90116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20318"
                        y3="-2.09549"
                        z3="-0.66464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.62228"
                        y3="2.43538"
                        z3="0.54524"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.04679"
                        y3="-1.3081"
                        z3="-0.32166"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.20173"
                        y3="3.38131"
                        z3="-1.53331"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.14158"
                        y3="-0.83772"
                        z3="1.65178"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.25151"
                        y3="-2.70229"
                        z3="0.07076"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.71164"
                        y3="-2.05276"
                        z3="1.2482"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.16019"
                        y3="3.58495"
                        z3="1.23809"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.66016"
                        y3="4.5403"
                        z3="-0.87516"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.46693"
                        y3="4.60527"
                        z3="0.51369"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.89445"
                        y3="-3.99453"
                        z3="-0.33961"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.40348"
                        y3="-4.69811"
                        z3="-1.60197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.42559"
                        y3="-0.96497"
                        z3="-2.04279"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.04471"
                        y3="-0.62958"
                        z3="-2.18974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.70154"
                        y3="1.10104"
                        z3="-1.81849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3717"
                        y3="-1.81023"
                        z3="0.94032"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.25614"
                        y3="-2.38593"
                        z3="-0.51765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.17867"
                        y3="1.06615"
                        z3="0.13842"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0610"
                        y3="0.49798"
                        z3="-1.3214"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.74436"
                        y3="-2.3996"
                        z3="1.44728"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.37181"
                        y3="-0.67292"
                        z3="1.80123"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.50431"
                        y3="1.24013"
                        z3="-2.70508"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.0038"
                        y3="1.12082"
                        z3="-1.78132"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.14644"
                        y3="-0.09122"
                        z3="1.23472"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.96425"
                        y3="-1.85487"
                        z3="1.45145"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.82651"
                        y3="-2.57833"
                        z3="-1.57366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.88532"
                        y3="-2.29888"
                        z3="-0.79334"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.0437"
                        y3="-0.53263"
                        z3="-1.11708"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3419"
                        y3="3.29916"
                        z3="-2.61766"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.5156"
                        y3="-0.32905"
                        z3="2.54707"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.5251"
                        y3="-2.5156"
                        z3="1.81607"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.28738"
                        y3="3.69072"
                        z3="2.32005"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.14961"
                        y3="5.35858"
                        z3="-1.40934"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.06487"
                        y3="-1.46667"
                        z3="-0.16437"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.52388"
                        y3="-4.05206"
                        z3="-2.49163"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.33092"
                        y3="-4.9565"
                        z3="-1.52186"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.98541"
                        y3="-5.62079"
                        z3="-1.74636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 F 1 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.3110031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,20,23,25,21,10,11,8,9,14,19,17,12,24,27,22,15,26,13,7,16,18,2,6,5,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1/rA:53SFOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s1s13;s13;s1s15;s3s14;s15;s16;s17;s21s22;s18;s20;s2s24s25;s4s22;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31759.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=000051208-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">000051208</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 19 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 1 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000378 0.000085 0.076933 0.023674</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.930587e-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">2770.6177365816</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H25FN2O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.789177"
                                 y3="2.047194"
                                 z3="-1.492084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.421424"
                                 y3="4.792082"
                                 z3="-0.741354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.700192"
                                 y3="-4.446095"
                                 z3="-0.725641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.512489"
                                 y3="-1.521455"
                                 z3="-0.476657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.471683"
                                 y3="-0.569221"
                                 z3="0.452445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.535189"
                                 y3="-2.525996"
                                 z3="-0.200488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.707532"
                                 y3="-0.029053"
                                 z3="1.188202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.618991"
                                 y3="-0.828659"
                                 z3="1.362986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.165467"
                                 y3="-1.801164"
                                 z3="-0.325658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.848231"
                                 y3="-1.29791"
                                 z3="0.568953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.400197"
                                 y3="-2.258332"
                                 z3="-1.117164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.399361"
                                 y3="1.362019"
                                 z3="1.848789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.951252"
                                 y3="0.058264"
                                 z3="0.31097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.716375"
                                 y3="-3.102999"
                                 z3="-0.886083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.576466"
                                 y3="2.257614"
                                 z3="1.104055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.073198"
                                 y3="0.949434"
                                 z3="-0.788933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.066481"
                                 y3="-0.750579"
                                 z3="0.632635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.488035"
                                 y3="2.570351"
                                 z3="-0.277687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.566707"
                                 y3="-3.947556"
                                 z3="0.072865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.648417"
                                 y3="2.8340"
                                 z3="1.838472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.277369"
                                 y3="0.990866"
                                 z3="-1.547107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.272134"
                                 y3="-0.723101"
                                 z3="-0.111459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.359643"
                                 y3="0.163014"
                                 z3="-1.21921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.446196"
                                 y3="3.41631"
                                 z3="-0.895229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.607596"
                                 y3="3.687042"
                                 z3="1.256361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.478191"
                                 y3="3.951998"
                                 z3="-0.116047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.455279"
                                 y3="-1.584576"
                                 z3="0.219729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.366945"
                                 y3="-2.539794"
                                 z3="1.406898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.974711"
                                 y3="-0.719122"
                                 z3="2.032879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.356578"
                                 y3="-1.610015"
                                 z3="2.121693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.880696"
                                 y3="0.100311"
                                 z3="1.89652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.654923"
                                 y3="-1.588306"
                                 z3="-1.031652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.161026"
                                 y3="-2.634615"
                                 z3="0.346993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.176868"
                                 y3="-0.467442"
                                 z3="-0.106029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.67247"
                                 y3="-1.506306"
                                 z3="1.27511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.155047"
                                 y3="-3.188369"
                                 z3="-1.662293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.651329"
                                 y3="-1.468998"
                                 z3="-1.86954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.000592"
                                 y3="1.194875"
                                 z3="2.865175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.368632"
                                 y3="1.879388"
                                 z3="1.986135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.364558"
                                 y3="-2.32366"
                                 z3="-1.353968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.366726"
                                 y3="-3.764342"
                                 z3="-1.69949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.97121"
                                 y3="-1.428548"
                                 z3="1.488564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.950026"
                                 y3="-4.778542"
                                 z3="0.472077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.927419"
                                 y3="-3.333247"
                                 z3="0.925243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.7251"
                                 y3="2.604683"
                                 z3="2.90793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.358113"
                                 y3="1.689062"
                                 z3="-2.387464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.291384"
                                 y3="0.191119"
                                 z3="-1.793221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.39215"
                                 y3="3.659967"
                                 z3="-1.960926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.423706"
                                 y3="4.126975"
                                 z3="1.835088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.26734"
                                 y3="-5.031145"
                                 z3="-0.164229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.171642"
                                 y3="-1.991094"
                                 z3="2.347199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.545964"
                                 y3="-3.26854"
                                 z3="1.270968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.318763"
                                 y3="-3.084136"
                                 z3="1.499431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 F 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">375.3110031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,20,23,25,21,10,11,8,9,14,19,17,12,24,27,22,15,26,13,7,16,18,2,6,5,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1/rA:53SFOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s1s13;s13;s1s15;s3s14;s15;s16;s17;s21s22;s18;s20;s2s24s25;s4s22;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1702663 0.1105179 0.0761449</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= 24753 NPrTT= 124913 LenC2= 20391 LenP2D= 61642.</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= 338 RedAO= T EigKep= 5.14D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.03531963555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.42010571592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.615213919622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1607.37413909398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.045966621940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.26131124184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.887172147856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.49096618685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229654945009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.50458686198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013620675131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51062566734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006038805361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51149148656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865819219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51172448641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232999846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51178537661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060890204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51181596837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030591764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51182055504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004586661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208051712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259962084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209115323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010636113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51208890306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002250174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209169929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002796229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209176907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209177214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209177248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209177255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.51209177252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1609.51209177</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602468849206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.312115639799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329516962238e+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=      366004 IEndB=      366004 NGot=   939524096 MDV=   939289315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289315 LenY=   939174630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523224 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= 710000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 8.42D+02 1.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.94D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 8.01D-01 5.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 4.52D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 4.73D-08 1.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 7.16D-12 3.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 4.00D-15 4.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 756 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 290.74 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">376.698 77.631 267.510 19.917 -19.520 228.019</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">665.534 190.124 449.146 50.959 -72.714 481.784</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">PT12154.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T05:53:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-88.11551 -24.27732 -18.75894 -18.75495 -14.00033 -13.99101 -9.99761 -9.99391 -9.96412 -9.96233 -9.95335 -9.94178 -9.93797 -9.93661 -9.92962 -9.92853 -9.92750 -9.92739 -9.92699 -9.92385 -9.92360 -9.92322 -9.92079 -9.92047 -9.92017 -9.91912 -9.91641 -9.90410 -7.71696 -5.74058 -5.73413 -5.72669 -1.10548 -0.94925 -0.92384 -0.86684 -0.83344 -0.81133 -0.80397 -0.74807 -0.73743 -0.71294 -0.71136 -0.69327 -0.68518 -0.67975 -0.66373 -0.64332 -0.61711 -0.59368 -0.58191 -0.57222 -0.57115 -0.55009 -0.53785 -0.53619 -0.50193 -0.49318 -0.48495 -0.46746 -0.46171 -0.45087 -0.44968 -0.43732 -0.43270 -0.42340 -0.41975 -0.41628 -0.41230 -0.40584 -0.40273 -0.40206 -0.40099 -0.39559 -0.39536 -0.38633 -0.37698 -0.37224 -0.36686 -0.35901 -0.35588 -0.35212 -0.34829 -0.34283 -0.33851 -0.33521 -0.32951 -0.32302 -0.32097 -0.31720 -0.31461 -0.31068 -0.30539 -0.29724 -0.29661 -0.29102 -0.28016 -0.27563 -0.25173 -0.24392 -0.22844 -0.21786 -0.20487 -0.19789 -0.17688 -0.16751</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.10160 -0.06000 -0.05610 -0.04609 -0.02211 -0.00068 0.00696 0.03155 0.05217 0.06292 0.07228 0.07392 0.07923 0.08546 0.09238 0.09462 0.09834 0.10159 0.10467 0.11270 0.11734 0.12043 0.12384 0.12919 0.13185 0.13317 0.13694 0.13820 0.14263 0.14779 0.14967 0.15111 0.15386 0.16132 0.16693 0.16937 0.17216 0.17682 0.17901 0.17922 0.18686 0.18946 0.19399 0.19824 0.20180 0.20380 0.21130 0.21400 0.22104 0.22305 0.23196 0.24125 0.24342 0.24635 0.24698 0.25690 0.26243 0.26693 0.27344 0.27939 0.28149 0.28586 0.29124 0.29260 0.29660 0.30881 0.31128 0.31710 0.31923 0.32610 0.32951 0.33272 0.33734 0.34008 0.34788 0.35048 0.35303 0.35684 0.35883 0.36060 0.36421 0.37014 0.37398 0.37895 0.38223 0.39313 0.39772 0.40062 0.40734 0.40855 0.40969 0.41584 0.41917 0.42139 0.42648 0.43193 0.43812 0.44683 0.45016 0.45477 0.46195 0.46627 0.47379 0.48309 0.49046 0.50157 0.50341 0.50988 0.52549 0.52819 0.54099 0.54686 0.55786 0.56475 0.56776 0.58454 0.59343 0.60214 0.60923 0.61896 0.62866 0.63150 0.64066 0.65279 0.65931 0.67574 0.68423 0.70125 0.72021 0.72427 0.73103 0.74201 0.75519 0.75656 0.77288 0.79408 0.79856 0.83247 0.83864 0.84427 0.85105 0.86546 0.87685 0.88635 0.89041 0.89506 0.90096 0.90449 0.92091 0.92598 0.93790 0.94180 0.94679 0.94851 0.95472 0.96527 0.97067 0.98543 0.99516 1.00258 1.00755 1.01755 1.03536 1.04836 1.05531 1.05831 1.06406 1.07633 1.09082 1.09744 1.09918 1.10666 1.11253 1.13110 1.13742 1.14810 1.15466 1.16968 1.19136 1.19861 1.20213 1.20697 1.22763 1.24670 1.26826 1.28436 1.30284 1.32371 1.34422 1.36334 1.38482 1.41029 1.46610 1.48468 1.54034 1.55331 1.64263 1.66262 1.67023 1.93448 5.12135 5.17393 5.34007 7.58758 22.28129 22.33045 22.48688 22.49663 22.49665 22.54110 22.56100 22.56571 22.58777 22.59994 22.61118 22.62343 22.63023 22.64623 22.65985 22.67348 22.68381 22.69353 22.70074 22.72776 22.76893 22.78956 31.53897 31.55766 41.47630 41.53895 52.98897 191.86995</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">S F O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.145527 -0.204779 -0.456160 -0.225394 -0.094689 -0.088109 -0.182116 -0.371885 -0.357171 -0.386516 -0.397423 -0.663755 0.635122 -0.314203 0.692813 -0.367953 -0.592333 -0.282132 -0.335440 -0.411020 -0.266235 0.336173 -0.389313 -0.445050 -0.401575 0.336001 0.089823 -0.792574 0.201184 0.186079 0.226905 0.226841 0.184675 0.200334 0.196421 0.208834 0.194997 0.236098 0.251895 0.204369 0.219756 0.253459 0.205175 0.191146 0.238885 0.254979 0.285545 0.275694 0.259055 0.345884 0.238487 0.239146 0.264522</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S F O O N N 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="28">0.145527 -0.204779 -0.110277 -0.225394 -0.094689 -0.088109 0.019068 0.041099 0.054346 0.010240 0.006407 -0.175762 0.635122 0.109922 0.692813 -0.367953 -0.338874 -0.282132 0.060881 -0.172135 -0.011256 0.336173 -0.103768 -0.169356 -0.142520 0.336001 0.089823 -0.050418</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.69883766e-01 -7.08396716e-01 1.92653137e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76698201e+02 7.76309053e+01 2.67509936e+02 1.99171454e+01 -1.95202352e+01 2.28019303e+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">-7.9171 -6.7458 0.0012 0.0014 0.0017 4.9971 14.5481 17.2283 32.9017</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">13.7497 17.2219 32.6147 40.0182 53.8179 57.9145 60.7357 80.4804 86.0375 93.1821 117.5945 143.9226 148.2704 164.5674 174.4887 184.5862 202.1424 229.9290 241.3218 246.1723 251.6042 272.2968 279.9115 298.0921 323.5559 335.8528 345.5345 356.2752 369.2557 393.7543 406.9148 434.1630 442.6735 449.7200 453.9208 463.3337 480.9663 493.1648 531.7564 543.6316 559.6153 592.8926 600.6616 623.8011 650.5847 662.3266 670.3748 698.4055 704.5166 732.4383 751.7477 779.9506 802.3273 816.3241 835.9600 847.4398 853.4305 856.9085 862.9987 877.0602 911.5391 932.6654 938.0705 945.6953 958.0100 975.3488 992.4748 992.9310 1002.0013 1023.2565 1025.6535 1032.4716 1040.6413 1047.4287 1052.1863 1080.4835 1090.1254 1100.0379 1121.2151 1127.0509 1135.0448 1139.3679 1144.9668 1162.4791 1172.3877 1181.2053 1195.0716 1206.7125 1213.3538 1223.0188 1232.9679 1251.9010 1255.9709 1268.2498 1270.9562 1284.4606 1289.8668 1295.9407 1306.8591 1329.9658 1333.2689 1343.3965 1345.3739 1358.5966 1367.2998 1375.4017 1379.4622 1382.0969 1384.6580 1387.3368 1412.4708 1419.0021 1447.3963 1451.0961 1452.3082 1459.3557 1461.6116 1465.2369 1470.1601 1473.5335 1475.2992 1485.7889 1486.6958 1554.9499 1590.2165 1593.0074 1602.0865 1605.6783 2810.0670 2850.2669 2860.6738 2867.2336 2876.8441 2901.6721 2947.0956 2983.9614 2991.0310 3004.8535 3033.5873 3037.5892 3043.0284 3050.7292 3058.8698 3061.8332 3068.1300 3124.4380 3127.6285 3130.2820 3137.4265 3159.2034 3164.4156 3181.6404 3578.2373</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">7.7963 6.0873 3.2897 4.3635 4.6381 3.4146 3.5504 5.6910 4.4187 4.3669 5.3325 1.0270 4.2863 4.9713 5.4222 5.2608 4.6200 4.1270 3.4717 1.9396 1.1758 4.1384 4.4929 3.8067 2.7553 5.2808 4.4323 4.2506 3.3915 4.9835 2.0878 4.7610 3.4406 4.1557 4.1171 5.0402 2.8960 4.4063 3.9665 5.4227 4.8626 3.2767 4.2278 3.0758 3.4113 4.6045 4.8064 3.9972 4.6443 4.1192 3.5354 3.3443 1.4353 1.1953 4.3266 1.5285 1.3535 3.9435 1.5326 4.6927 1.5928 1.9629 1.7062 2.0348 2.1124 5.8750 1.3562 2.7433 2.6701 2.6106 1.8420 4.2869 2.6569 2.4068 1.7941 1.8681 2.1120 2.1711 2.5734 1.6690 1.4265 2.9017 2.7384 1.6901 1.9250 1.4468 1.0911 1.3733 3.2241 1.5085 1.5842 1.3353 1.6438 1.3308 1.2818 1.7796 1.7507 1.3195 1.2553 1.4503 1.3462 1.3284 1.6734 1.4542 1.3681 4.4856 1.7892 1.4923 3.9952 2.4107 2.6059 1.4809 1.1011 1.0804 1.0795 1.0986 1.0503 1.1339 1.6670 1.1222 1.6514 1.0934 1.9748 7.1669 8.2219 7.3143 7.0000 6.5333 1.0809 1.0712 1.0700 1.0705 1.0689 1.0693 1.0572 1.0375 1.0623 1.1023 1.0888 1.0909 1.0996 1.0938 1.0863 1.0887 1.0969 1.0986 1.0899 1.0907 1.0888 1.0924 1.0959 1.0956 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0009 0.0011 0.0021 0.0041 0.0079 0.0067 0.0077 0.0217 0.0193 0.0223 0.0434 0.0125 0.0555 0.0793 0.0973 0.1056 0.1112 0.1286 0.1191 0.0693 0.0439 0.1808 0.2074 0.1993 0.1699 0.3510 0.3118 0.3179 0.2725 0.4552 0.2037 0.5288 0.3972 0.4952 0.4998 0.6375 0.3947 0.6314 0.6608 0.9442 0.8972 0.6786 0.8987 0.7052 0.8507 1.1901 1.2726 1.1487 1.3582 1.3020 1.1772 1.1986 0.5444 0.4693 1.7814 0.6468 0.5808 1.7061 0.6725 2.1268 0.7798 1.0060 0.8846 1.0722 1.1423 3.2929 0.7871 1.5935 1.5795 1.6105 1.1417 2.6925 1.6953 1.5558 1.1702 1.2849 1.4788 1.5479 1.9060 1.2491 1.0828 2.2194 2.1151 1.3457 1.5589 1.1894 0.9181 1.1782 2.7966 1.3295 1.4190 1.2330 1.5277 1.2612 1.2199 1.7299 1.7161 1.3057 1.2631 1.5114 1.4099 1.4125 1.7845 1.5814 1.5069 4.9995 2.0060 1.6796 4.5131 2.7337 3.0631 1.7568 1.3591 1.3404 1.3415 1.3785 1.3220 1.4343 2.1229 1.4356 2.1177 1.4222 2.5717 10.2097 12.2500 10.9360 10.5857 9.9242 5.0288 5.1272 5.1592 5.1851 5.2121 5.3046 5.4099 5.4430 5.5992 5.8640 5.9037 5.9305 5.9990 5.9979 5.9887 6.0133 6.0837 6.3187 6.2813 6.2968 6.3143 6.4235 6.4657 6.5342 8.0463</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.0379 0.1322 3.4952 2.0589 0.6970 2.4371 8.2173 2.8376 1.2389 0.4644 1.1630 0.2907 4.2161 0.5320 4.0949 0.8018 0.1926 1.5671 3.2938 27.6243 120.9362 2.4634 2.5718 2.0848 8.5426 9.2865 1.0436 0.5097 5.5566 2.2884 0.7871 10.3180 3.8922 5.9960 1.4613 0.7369 0.2649 2.0308 0.4118 7.2117 5.3246 8.8125 13.9401 2.2131 3.5892 14.7830 1.7794 16.6294 1.0569 7.7495 7.1038 8.8183 38.5852 1.0803 34.5491 0.2401 50.6008 5.8451 26.4857 62.5596 22.3403 0.9690 5.1180 46.6970 10.5980 131.7345 1.2931 47.0828 1.7465 11.3139 0.7611 76.3084 22.0288 3.6623 2.1062 4.6614 14.8812 2.5473 45.8354 6.6402 0.8127 33.3599 42.3887 4.6171 20.8114 7.6769 0.4358 29.8601 39.6422 45.1290 23.5778 19.7251 49.6918 14.9437 0.3881 157.4438 89.0610 28.4766 6.0331 18.2943 7.0844 1.7328 7.8845 0.4136 56.9557 4.7654 12.7853 2.8614 0.5606 4.9400 12.1973 0.2338 44.2859 3.6973 0.6203 19.7129 21.7516 5.4506 15.3049 6.5043 33.9828 8.6335 121.5042 230.4678 18.0528 256.5755 58.2755 19.8265 59.1401 62.7515 23.5465 23.2272 156.3698 94.5252 64.1413 3.8143 21.8224 43.1064 28.8396 40.1057 14.6187 52.5913 45.8983 11.0609 12.7209 22.4291 10.4460 6.2269 1.4368 0.2288 3.2675 2.3015 3.6245</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="53">16 9 8 8 7 7 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</array>
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</module>
