<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.78257"
                        y3="-0.48038"
                        z3="0.7390"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.98531"
                        y3="-3.01684"
                        z3="-1.30277"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94611"
                        y3="-2.40294"
                        z3="0.79693"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.49512"
                        y3="3.64733"
                        z3="-1.95586"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.76225"
                        y3="-1.08773"
                        z3="2.06263"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.67432"
                        y3="0.6421"
                        z3="0.48647"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.03752"
                        y3="2.65203"
                        z3="0.00099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84899"
                        y3="1.30774"
                        z3="-0.61836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94192"
                        y3="0.33306"
                        z3="-0.2234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52625"
                        y3="2.63999"
                        z3="1.39724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90456"
                        y3="1.96267"
                        z3="1.46193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9088"
                        y3="0.63843"
                        z3="0.75139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.55179"
                        y3="0.82409"
                        z3="-0.25719"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.97274"
                        y3="-0.90934"
                        z3="-0.87572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.92215"
                        y3="-0.28618"
                        z3="1.04831"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.87633"
                        y3="3.79173"
                        z3="-0.80217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.63769"
                        y3="1.35661"
                        z3="-0.97154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.77798"
                        y3="-0.0979"
                        z3="0.77272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.16004"
                        y3="0.01647"
                        z3="0.34788"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.97009"
                        y3="-1.8360"
                        z3="-0.56861"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.96239"
                        y3="-1.51628"
                        z3="0.38771"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.15853"
                        y3="-1.73713"
                        z3="-0.47517"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.93841"
                        y3="0.95716"
                        z3="-0.66235"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.08351"
                        y3="-0.49709"
                        z3="1.07367"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.1439"
                        y3="5.13513"
                        z3="-0.19167"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.62199"
                        y3="-2.12861"
                        z3="-0.30648"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.22448"
                        y3="-2.92491"
                        z3="-0.29002"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.73294"
                        y3="-4.20395"
                        z3="-0.49973"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.82482"
                        y3="-2.86369"
                        z3="-0.26782"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.90381"
                        y3="1.44488"
                        z3="-1.74638"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.79225"
                        y3="2.07553"
                        z3="2.02222"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.57451"
                        y3="3.66658"
                        z3="1.81351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.20879"
                        y3="1.84208"
                        z3="2.5218"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.67548"
                        y3="2.6169"
                        z3="0.99884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22423"
                        y3="-1.16919"
                        z3="-1.62612"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6887"
                        y3="-0.0631"
                        z3="1.7899"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.45838"
                        y3="2.10057"
                        z3="-1.7552"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.05852"
                        y3="-0.50327"
                        z3="1.34184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.02226"
                        y3="-1.32536"
                        z3="-1.50667"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.78322"
                        y3="1.39648"
                        z3="-1.20306"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.26155"
                        y3="-1.20521"
                        z3="1.89146"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.17359"
                        y3="5.23711"
                        z3="0.17309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.45708"
                        y3="5.36113"
                        z3="0.63535"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.99213"
                        y3="5.92063"
                        z3="-0.95299"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.81958"
                        y3="-2.57972"
                        z3="0.67715"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.92594"
                        y3="-2.86528"
                        z3="-1.06081"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.29228"
                        y3="-1.26133"
                        z3="-0.41312"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.50205"
                        y3="-3.7501"
                        z3="-0.96047"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.17958"
                        y3="-2.67429"
                        z3="-0.51016"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.27024"
                        y3="-3.32665"
                        z3="0.73464"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.70168"
                        y3="-4.18348"
                        z3="-0.13799"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.44553"
                        y3="-4.26742"
                        z3="0.33019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.88431"
                        y3="-5.01004"
                        z3="-1.22566"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.40041"
                        y3="-3.64957"
                        z3="0.23273"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.46713"
                        y3="-2.03534"
                        z3="-0.57924"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.24797"
                        y3="-3.2582"
                        z3="-1.1125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.30409999999966</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/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9260.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=000210047.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 22 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 6 19 22 20 28 21 29 16 8 10 16 9 13 30 12 14 11 31 32 12 33 34 15 17 18 20 35 21 36 25 23 37 24 38 23 24 21 26 27 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4565 1.4557 1.7414 1.7874 1.3905 1.4553 1.3861 1.4554 1.2236 1.4921 1.4794 1.4036 1.5167 1.5253 1.1377 1.4065 1.4036 1.5371 1.1171 1.1088 1.5028 1.1092 1.1121 1.4035 1.4047 1.4007 1.3956 1.0913 1.3968 1.0896 1.4997 1.3954 1.0953 1.398 1.0899 1.3981 1.3962 1.4147 1.5243 1.5224 1.119 1.095 1.0963 1.0971 1.0985 1.1044 1.1 1.0973 1.1013 1.0989 1.0969 1.1015 1.0931 1.0957 1.0953 1.0952 1.0935 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 6 6 19 20 21 8 8 10 7 7 7 9 9 13 8 8 12 7 7 7 11 11 31 10 10 10 12 12 33 9 9 11 8 8 17 9 9 20 12 12 21 4 4 7 13 13 23 13 13 24 1 1 23 2 2 14 3 3 15 1 1 1 26 26 27 17 17 19 18 18 19 16 16 16 42 42 43 22 22 22 45 45 46 22 22 22 48 48 49 2 2 2 51 51 52 3 3 3 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 19 22 19 22 22 28 29 10 16 16 9 13 30 13 30 30 12 14 14 11 31 32 31 32 32 12 33 34 33 34 34 11 15 15 17 18 18 20 35 35 21 36 36 7 25 25 23 37 37 24 38 38 23 24 24 14 21 21 15 20 20 26 27 39 27 39 39 19 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">119.1944 108.0649 109.0905 108.1686 107.1858 104.1235 113.545 114.5199 115.2256 118.6561 125.7769 112.3234 107.6638 107.2709 113.349 107.514 108.4968 122.4318 117.621 119.9458 109.849 108.3654 111.1716 110.0582 110.6794 106.6409 111.7721 109.5149 110.1723 110.8051 108.6347 105.7654 121.1339 119.994 118.8485 117.9914 122.0814 119.9097 120.0763 121.0174 118.9063 120.0584 121.133 118.8085 118.6521 123.0338 118.2916 119.9619 119.6556 120.3696 119.8056 120.319 119.8752 120.1308 119.7821 120.0587 117.0961 122.7609 119.9968 116.3685 123.5588 119.9004 107.899 109.6887 109.9885 112.0384 108.2674 108.9355 120.0335 119.6632 120.2954 120.2057 119.7805 120.0086 112.7097 112.2854 109.39 108.5032 106.9807 106.6623 112.132 111.2407 111.8011 106.8355 107.4705 107.0695 110.899 112.4455 111.851 106.844 106.4501 108.0353 109.3267 110.6368 102.16 111.3462 111.3152 111.6848 102.1291 108.8558 111.0954 111.4091 111.7441 111.2382</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">5 5 6 6 22 22 5 5 5 6 6 6 19 19 19 28 28 20 20 20 29 29 21 21 21 10 10 10 16 16 16 8 8 8 16 16 16 8 8 10 10 7 7 13 13 30 30 7 7 9 9 30 30 8 8 14 14 8 8 12 12 7 7 7 31 31 31 32 32 32 10 10 33 33 34 34 9 9 11 11 8 8 18 18 8 8 17 17 9 9 35 35 12 12 36 36 4 4 4 7 7 7 13 13 37 37 13 13 38 38 1 1 24 24 1 1 23 23 2 2 14 14 1 1 1 27 27 27 39 39 39 1 1 1 26 26 26 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 28 28 28 21 21 29 29 29 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">23 24 23 24 23 24 26 27 39 26 27 39 26 27 39 14 21 51 52 53 15 20 54 55 56 9 13 30 9 13 30 11 31 32 11 31 32 4 25 4 25 12 14 12 14 12 14 17 18 17 18 17 18 11 15 11 15 20 35 20 35 12 33 34 12 33 34 12 33 34 9 15 9 15 9 15 21 36 21 36 23 37 23 37 24 38 24 38 2 21 2 21 3 20 3 20 42 43 44 42 43 44 19 40 19 40 19 41 19 41 17 40 17 40 18 41 18 41 3 15 3 15 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-161.4223 16.6394 -31.1043 146.9574 82.6769 -99.2614 70.8635 -51.4374 -171.2327 -59.4768 178.2223 58.427 -173.9572 63.7419 -56.0534 -115.9547 68.4475 67.3494 -55.6254 -174.641 -124.1721 60.6149 -171.494 70.6062 -52.216 -38.9359 86.5425 -156.8627 134.7446 -99.777 16.8178 61.1215 -59.1467 -176.0292 -112.0408 127.6909 10.8084 5.0978 -176.5746 178.0478 -3.6246 7.6371 -171.9457 -114.6746 65.7426 125.4198 -54.163 77.9819 -100.4966 -157.1525 24.3689 -37.8087 143.7127 0.1534 -178.0591 179.7268 1.5144 178.8984 -1.1451 -0.6952 179.2613 -49.7766 -172.9612 71.1071 69.4596 -53.725 -169.6567 -172.9158 63.8996 -52.0321 21.0839 -160.6836 143.534 -38.2336 -100.6896 77.5429 -0.7494 179.1288 -179.0025 0.8757 -179.1012 -0.4015 -0.5884 178.1113 179.2683 -0.5741 0.8182 -179.0243 -176.6037 -0.878 3.4389 179.1646 -176.2217 -0.8228 3.8973 179.2961 -121.7008 115.3893 -2.8239 60.0498 -62.8601 178.9267 -0.7023 178.2763 -179.3926 -0.414 0.2417 -178.9227 -179.9151 0.9205 179.8209 0.8488 1.7645 -177.2075 -179.5983 -0.4359 -1.5351 177.6273 -7.8314 177.1164 176.694 1.6418 -63.2271 177.1998 57.5527 57.6164 -61.9567 178.3962 177.7676 58.1945 -61.4527 174.395 -66.045 55.7287 54.5928 174.1529 -64.0734 -65.1682 54.3919 176.1655</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136149 LenC2= 21718 LenP2D= 64994.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 3.04D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 312</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="302">3.10387 3.10072 3.58166 3.78346 2.67335 2.80140 2.67200 2.80284 2.40851 2.81709 2.78526 2.63069 2.89139 2.91573 2.09138 2.68559 2.67621 2.91492 2.09479 2.07830 2.88024 2.09125 2.09499 2.67696 2.68611 2.67983 2.65769 2.07040 2.65945 2.07103 2.88532 2.66751 2.07062 2.67012 2.07014 2.65570 2.65168 2.69647 2.88640 2.88198 2.08748 2.06966 2.07003 2.08805 2.08928 2.07799 2.08668 2.09064 2.08584 2.09081 2.08641 2.08744 2.09121 2.08789 2.07964 2.07962 2.09074 2.08750 2.12569 1.86538 1.87371 1.87794 1.85953 1.84375 1.99881 2.00058 2.01478 2.06806 2.20035 1.94131 1.91305 1.82925 1.98988 1.90833 1.87386 2.13827 2.06288 2.08203 1.91358 1.89915 1.91993 1.92051 1.93599 1.87402 1.93882 1.91732 1.90112 1.92464 1.91455 1.86582 2.10839 2.07845 2.09604 2.06807 2.12852 2.08523 2.12008 2.10574 2.05730 2.12171 2.10501 2.05641 2.11256 2.11383 2.05678 2.10552 2.07598 2.10144 2.10651 2.09020 2.08640 2.07076 2.05839 2.15314 2.06818 2.13192 2.08219 2.06792 2.13339 2.08087 1.83988 1.87013 1.75347 2.02927 1.96095 1.97940 2.05785 2.12231 2.10252 2.05790 2.13229 2.09268 1.96153 1.94618 1.87394 1.88801 1.89954 1.89314 1.93776 1.90519 1.93869 1.88994 1.89703 1.89410 1.90529 1.95874 1.92575 1.88442 1.88980 1.89819 1.91988 1.93770 1.84000 1.91691 1.91784 1.93032 1.83928 1.91871 1.93761 1.91852 1.93140 1.91709 -2.79418 0.30336 -0.48399 2.61356 1.49723 -1.68841 1.42875 -0.74318 -2.81447 -0.87445 -3.04637 1.16552 -2.86844 1.24283 -0.82847 -2.05107 1.13635 1.12704 -0.99840 -3.08936 -2.06493 1.12502 -3.08527 1.13134 -0.99348 -0.72940 1.48718 -2.78967 2.41464 -1.65197 0.35437 1.11876 -0.98247 -3.03096 -2.02550 2.15646 0.10797 0.01880 -3.12830 -3.12005 0.01603 0.15788 -2.98331 -2.01602 1.12598 2.16976 -0.97143 1.38867 -1.69637 -2.70558 0.49256 -0.58893 2.60921 0.00292 -3.11251 -3.13909 0.02867 3.12904 -0.02484 -0.01216 3.11715 -0.87523 -3.00945 1.23548 1.21296 -0.92126 -2.95951 -2.99910 1.14987 -0.88838 0.35555 -2.81248 2.48551 -0.68251 -1.74724 1.36792 -0.00702 3.12315 -3.12264 0.00754 -3.08978 0.02844 -0.00330 3.11492 3.08569 -0.06871 0.00119 3.12997 -3.12324 -0.02614 0.03031 3.12741 -3.12593 -0.03120 0.02677 3.12150 -2.16515 1.99462 -0.07687 0.98196 -1.14146 3.07024 -0.00721 3.10043 -3.12509 -0.01746 0.01134 -3.10366 -3.11747 0.05072 3.11591 0.00787 0.02091 -3.08712 -3.11826 -0.00264 -0.02296 3.09267 -0.04753 -3.14042 3.14025 0.04735 -1.20072 3.00028 0.91238 0.86757 -1.21461 2.98067 -3.09425 1.10675 -0.98115 3.08044 -1.11428 1.00566 1.02875 3.11722 -1.04603 -1.28419 0.80428 2.92421</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">0.000071 0.000012 0.005684 0.001049</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">-1.224062e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 22 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 6 19 22 20 28 21 29 16 8 10 16 9 13 30 12 14 11 31 32 12 33 34 15 17 18 20 35 21 36 25 23 37 24 38 23 24 21 26 27 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.6425 1.6408 1.895 2.002 1.4147 1.4824 1.414 1.4831 1.2746 1.4908 1.4739 1.3921 1.53 1.5429 1.1068 1.4212 1.4162 1.5426 1.1085 1.0998 1.5241 1.1066 1.1086 1.4166 1.4214 1.4181 1.4064 1.0956 1.4073 1.0959 1.5269 1.4116 1.0957 1.4129 1.0955 1.4053 1.4032 1.4269 1.5275 1.5251 1.1047 1.0952 1.0954 1.1049 1.1056 1.0996 1.1042 1.1063 1.1038 1.1064 1.104 1.1046 1.1066 1.1048 1.1005 1.1005 1.1064 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 6 6 19 20 21 8 8 10 7 7 7 9 9 13 8 8 12 7 7 7 11 11 31 10 10 10 12 12 33 9 9 11 8 8 17 9 9 20 12 12 21 4 4 7 13 13 23 13 13 24 1 1 23 2 2 14 3 3 15 1 1 1 26 26 27 17 17 19 18 18 19 16 16 16 42 42 43 22 22 22 45 45 46 22 22 22 48 48 49 2 2 2 51 51 52 3 3 3 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 19 22 19 22 22 28 29 10 16 16 9 13 30 13 30 30 12 14 14 11 31 32 31 32 32 12 33 34 33 34 34 11 15 15 17 18 18 20 35 35 21 36 36 7 25 25 23 37 37 24 38 38 23 24 24 14 21 21 15 20 20 26 27 39 27 39 39 19 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">121.7927 106.8858 107.3529 107.591 106.5431 105.6432 114.5231 114.6144 115.4431 118.4925 126.0642 111.2296 109.6065 104.8137 114.0062 109.3409 107.3664 122.5132 118.1951 119.2917 109.6378 108.8155 110.0054 110.0386 110.919 107.3753 111.0862 109.8578 108.9241 110.2725 109.6914 106.9078 120.803 119.0868 120.0931 118.4941 121.955 119.4723 121.472 120.6486 117.8758 121.5645 120.6078 117.8246 121.0446 121.11 117.8446 120.6384 118.9462 120.4017 120.6953 119.7584 119.5423 118.6443 117.9454 123.3584 118.4944 122.1546 119.2991 118.4838 122.2328 119.2265 105.4098 107.1569 100.4749 116.2556 112.3566 113.4171 117.9106 121.6029 120.4577 117.9131 122.1688 119.9004 112.3815 111.504 107.3655 108.1784 108.8412 108.4743 111.0172 109.1562 111.0763 108.2909 108.698 108.5265 109.1573 112.2255 110.3331 107.9714 108.2833 108.765 109.9995 111.0225 105.4169 109.8356 109.8855 110.6007 105.3782 109.9342 111.0163 109.924 110.6606 109.8457</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">5 5 6 6 22 22 5 5 5 6 6 6 19 19 19 28 28 20 20 20 29 29 21 21 21 10 10 10 16 16 16 8 8 8 16 16 16 8 8 10 10 7 7 13 13 30 30 7 7 9 9 30 30 8 8 14 14 8 8 12 12 7 7 7 31 31 31 32 32 32 10 10 33 33 34 34 9 9 11 11 8 8 18 18 8 8 17 17 9 9 35 35 12 12 36 36 4 4 4 7 7 7 13 13 37 37 13 13 38 38 1 1 24 24 1 1 23 23 2 2 14 14 1 1 1 27 27 27 39 39 39 1 1 1 26 26 26 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 28 28 28 21 21 29 29 29 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">23 24 23 24 23 24 26 27 39 26 27 39 26 27 39 14 21 51 52 53 15 20 54 55 56 9 13 30 9 13 30 11 31 32 11 31 32 4 25 4 25 12 14 12 14 12 14 17 18 17 18 17 18 11 15 11 15 20 35 20 35 12 33 34 12 33 34 12 33 34 9 15 9 15 9 15 21 36 21 36 23 37 23 37 24 38 24 38 2 21 2 21 3 20 3 20 42 43 44 42 43 44 19 40 19 40 19 41 19 41 17 40 17 40 18 41 18 41 3 15 3 15 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-160.0406 17.4292 -27.6768 149.7929 85.8372 -96.6931 81.7585 -42.6673 -161.3565 -50.2022 -174.628 66.6827 -164.443 71.1312 -47.558 -117.5326 65.1099 64.5976 -57.1866 -176.9878 -118.2875 64.4788 -176.7765 64.8185 -56.9301 -41.7861 85.2052 -159.8369 138.3834 -94.6252 20.3327 64.0936 -56.2999 -173.6741 -116.0908 123.5157 6.1415 1.0605 -179.2513 -178.75 0.9382 9.0476 -170.9331 -115.4994 64.5199 124.328 -55.6527 79.5612 -97.1958 -155.0282 28.2148 -33.7533 149.4897 0.154 -178.3443 -179.8655 1.6362 179.2915 -1.4128 -0.6898 178.6059 -50.1498 -172.4319 70.7788 69.4971 -52.785 -169.5743 -171.8357 65.8821 -50.9071 20.3845 -161.1322 142.4257 -39.091 -100.0914 78.3919 -0.4009 178.9462 -178.9102 0.437 -177.0266 1.6317 -0.1871 178.4712 176.7947 -3.9392 0.0685 179.3346 -178.9338 -1.4992 1.7517 179.1864 -179.1027 -1.7839 1.5326 178.8514 -124.0523 114.2877 -4.4016 56.2597 -65.4002 175.9104 -0.4157 177.6403 -179.0544 -0.9983 0.6471 -177.8209 -178.6206 2.9115 178.5224 0.4431 1.1986 -176.8807 -178.6545 -0.1505 -1.3131 177.1909 -2.7398 -179.9537 179.9233 2.7095 -68.7562 171.9437 52.316 49.7432 -69.5569 170.8154 -177.2544 63.4456 -56.1821 176.505 -63.8386 57.6291 58.9646 178.6211 -59.9113 -73.5537 46.1028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.782574"
                                 y3="-0.480377"
                                 z3="0.739004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.985305"
                                 y3="-3.016842"
                                 z3="-1.302774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.946113"
                                 y3="-2.402943"
                                 z3="0.796932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.495122"
                                 y3="3.647326"
                                 z3="-1.955857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.762246"
                                 y3="-1.087732"
                                 z3="2.062625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.674316"
                                 y3="0.642096"
                                 z3="0.486468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.037521"
                                 y3="2.652026"
                                 z3="0.000988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.848993"
                                 y3="1.307741"
                                 z3="-0.618356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.94192"
                                 y3="0.333058"
                                 z3="-0.223395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.526248"
                                 y3="2.639985"
                                 z3="1.39724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.904557"
                                 y3="1.962667"
                                 z3="1.46193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.908801"
                                 y3="0.638426"
                                 z3="0.751388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.551788"
                                 y3="0.824094"
                                 z3="-0.257191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.97274"
                                 y3="-0.909337"
                                 z3="-0.875721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.922147"
                                 y3="-0.286175"
                                 z3="1.048312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.87633"
                                 y3="3.791728"
                                 z3="-0.802166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.637694"
                                 y3="1.35661"
                                 z3="-0.971538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.777983"
                                 y3="-0.097896"
                                 z3="0.772715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.160038"
                                 y3="0.016474"
                                 z3="0.347881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.97009"
                                 y3="-1.8360"
                                 z3="-0.568606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.962393"
                                 y3="-1.516282"
                                 z3="0.387712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.158531"
                                 y3="-1.737125"
                                 z3="-0.475168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.938414"
                                 y3="0.957155"
                                 z3="-0.662346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.083513"
                                 y3="-0.497086"
                                 z3="1.073669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.143898"
                                 y3="5.135125"
                                 z3="-0.191672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.621988"
                                 y3="-2.128608"
                                 z3="-0.306475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.224479"
                                 y3="-2.924911"
                                 z3="-0.290015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.732944"
                                 y3="-4.203947"
                                 z3="-0.499726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.824819"
                                 y3="-2.86369"
                                 z3="-0.267821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.903811"
                                 y3="1.444875"
                                 z3="-1.74638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.792253"
                                 y3="2.075535"
                                 z3="2.022219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.57451"
                                 y3="3.666577"
                                 z3="1.813505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.208789"
                                 y3="1.84208"
                                 z3="2.521797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.675478"
                                 y3="2.616898"
                                 z3="0.998839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.224228"
                                 y3="-1.169195"
                                 z3="-1.626116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.688695"
                                 y3="-0.063097"
                                 z3="1.789903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.458382"
                                 y3="2.100573"
                                 z3="-1.755195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.058517"
                                 y3="-0.50327"
                                 z3="1.341836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.022258"
                                 y3="-1.325363"
                                 z3="-1.506666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.78322"
                                 y3="1.396476"
                                 z3="-1.203058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.261548"
                                 y3="-1.20521"
                                 z3="1.891462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.173585"
                                 y3="5.237112"
                                 z3="0.173091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.45708"
                                 y3="5.361133"
                                 z3="0.635351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.992129"
                                 y3="5.920628"
                                 z3="-0.95299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.81958"
                                 y3="-2.579722"
                                 z3="0.677153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.925938"
                                 y3="-2.865284"
                                 z3="-1.060807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.292285"
                                 y3="-1.261328"
                                 z3="-0.413121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.502052"
                                 y3="-3.750099"
                                 z3="-0.960468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.179578"
                                 y3="-2.674285"
                                 z3="-0.51016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.270241"
                                 y3="-3.326647"
                                 z3="0.734643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.701676"
                                 y3="-4.183481"
                                 z3="-0.137994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.445528"
                                 y3="-4.267418"
                                 z3="0.330194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.884309"
                                 y3="-5.010037"
                                 z3="-1.225662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.400414"
                                 y3="-3.649568"
                                 z3="0.232728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.467131"
                                 y3="-2.035344"
                                 z3="-0.579238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.247972"
                                 y3="-3.258196"
                                 z3="-1.112502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.30409999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2024532 0.0892360 0.0681199</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.06999 -0.05836 -0.04575 -0.03665 -0.01964 0.03328 0.03429 0.04870 0.05501 0.05811 0.06385 0.07156 0.07497 0.08787 0.08892 0.09192 0.09483 0.10032 0.10054 0.10296 0.10515 0.11210 0.11563 0.11830 0.12221 0.12759 0.12817 0.13590 0.13722 0.14335 0.14716 0.15129 0.15623 0.15811 0.15852 0.16023 0.16555 0.17213 0.17524 0.17635 0.17664 0.17903 0.18336 0.18628 0.19112 0.19257 0.19797 0.19998 0.20588 0.21006 0.21382 0.21746 0.22020 0.22598 0.23184 0.24153 0.24511 0.24805 0.25231 0.25391 0.25879 0.26154 0.27103 0.27322 0.27993 0.29085 0.29119 0.29636 0.29839 0.30042 0.30400 0.30978 0.31386 0.31826 0.32186 0.32649 0.33383 0.33927 0.34071 0.34961 0.35170 0.35757 0.36183 0.36963 0.37072 0.37316 0.38150 0.38508 0.39048 0.39089 0.39348 0.40398 0.40997 0.41788 0.42042 0.42305 0.43527 0.44122 0.44805 0.45176 0.45334 0.45590 0.46237 0.47021 0.47195 0.47507 0.49029 0.49636 0.50607 0.51315 0.52256 0.52629 0.54173 0.54600 0.54937 0.57038 0.58932 0.59855 0.60728 0.60789 0.61493 0.61890 0.62032 0.63024 0.64052 0.64199 0.64596 0.66693 0.67914 0.69909 0.70973 0.71994 0.72298 0.72746 0.74318 0.75167 0.76609 0.76891 0.78365 0.80451 0.80562 0.81586 0.82228 0.83199 0.83773 0.84537 0.85408 0.86042 0.86869 0.87467 0.88524 0.89178 0.89768 0.91023 0.91900 0.92879 0.94026 0.94907 0.95635 0.96676 0.97084 0.98264 0.99387 1.00344 1.01993 1.02793 1.03175 1.03934 1.04603 1.05214 1.05517 1.06202 1.07914 1.08455 1.08793 1.09261 1.09955 1.10109 1.10608 1.11615 1.12329 1.13112 1.13393 1.14745 1.15032 1.16085 1.16602 1.17276 1.20831 1.21073 1.22043 1.24555 1.28187 1.28570 1.30539 1.32635 1.34301 1.38293 1.41678 1.43297 1.50248 1.52205 1.53101 1.56266 1.63950 1.72403 1.73060 1.78303 5.11879 5.20453 5.25117 7.46622 22.29662 22.37996 22.41708 22.49596 22.51775 22.52699 22.53707 22.56770 22.56994 22.57211 22.60572 22.62076 22.62627 22.63983 22.64815 22.65978 22.70338 22.72615 22.74034 22.75022 22.79829 22.81732 31.51634 41.54526 41.55117 41.55443 41.57064 41.57287 191.74395</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.9432 -2.4599 -0.5215</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4533</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.1268 -158.7015 -191.7019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.6653 23.4874 15.7392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.6167 21.8086 -11.1919 14.6653 23.4874 15.7392</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">339.4690 15.7849 -31.5039 81.4813 -91.7369 -131.9508 56.6835 11.6174 20.0373 9.0370</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13933.6852 -5123.7667 -1212.1566 229.3908 613.9033 -124.8575 187.0051 266.4905 83.6844 -2932.9358 -2674.8754 -1258.5691 156.5571 83.5879 -25.6185</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.907258"
                                 y3="-0.420838"
                                 z3="0.706911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.081908"
                                 y3="-3.063917"
                                 z3="-1.321253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.09646"
                                 y3="-2.442489"
                                 z3="0.720068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.508365"
                                 y3="3.721881"
                                 z3="-1.959485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.879133"
                                 y3="-1.01298"
                                 z3="2.238675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.882615"
                                 y3="0.827788"
                                 z3="0.280591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.134314"
                                 y3="2.665612"
                                 z3="0.011523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.92074"
                                 y3="1.332816"
                                 z3="-0.621238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.025015"
                                 y3="0.349474"
                                 z3="-0.228008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.570475"
                                 y3="2.635713"
                                 z3="1.419049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.960637"
                                 y3="1.97441"
                                 z3="1.517064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.98843"
                                 y3="0.643712"
                                 z3="0.774462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.505165"
                                 y3="0.833504"
                                 z3="-0.308021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.078974"
                                 y3="-0.89812"
                                 z3="-0.895929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.001135"
                                 y3="-0.30588"
                                 z3="1.056184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.908438"
                                 y3="3.807249"
                                 z3="-0.752353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.587755"
                                 y3="1.352285"
                                 z3="-1.069086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.768034"
                                 y3="-0.06899"
                                 z3="0.753802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.128488"
                                 y3="0.067879"
                                 z3="0.272948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.073542"
                                 y3="-1.847243"
                                 z3="-0.599508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.069536"
                                 y3="-1.534454"
                                 z3="0.373268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.362116"
                                 y3="-1.941705"
                                 z3="-0.512928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.916692"
                                 y3="0.974494"
                                 z3="-0.779739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.091799"
                                 y3="-0.45673"
                                 z3="1.059801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.148508"
                                 y3="5.164254"
                                 z3="-0.094908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.882666"
                                 y3="-2.072292"
                                 z3="-0.449258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.560816"
                                 y3="-3.150999"
                                 z3="-0.042347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.869994"
                                 y3="-4.273423"
                                 z3="-0.490787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.038857"
                                 y3="-2.759016"
                                 z3="-0.380576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.971734"
                                 y3="1.525032"
                                 z3="-1.709994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.83217"
                                 y3="2.057268"
                                 z3="2.009916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.591418"
                                 y3="3.656361"
                                 z3="1.828228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.232404"
                                 y3="1.826338"
                                 z3="2.579538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.716298"
                                 y3="2.659998"
                                 z3="1.083501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.33391"
                                 y3="-1.15727"
                                 z3="-1.656246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.766794"
                                 y3="-0.097484"
                                 z3="1.812114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.377002"
                                 y3="2.068472"
                                 z3="-1.871129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.063581"
                                 y3="-0.480167"
                                 z3="1.336375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.015465"
                                 y3="-1.534475"
                                 z3="-1.479522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.765389"
                                 y3="1.393458"
                                 z3="-1.33081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.325375"
                                 y3="-1.124466"
                                 z3="1.896163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.173826"
                                 y3="5.262491"
                                 z3="0.305036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.437016"
                                 y3="5.345678"
                                 z3="0.731641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.992242"
                                 y3="5.934014"
                                 z3="-0.864457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.207879"
                                 y3="-2.43453"
                                 z3="0.541842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.216722"
                                 y3="-2.800736"
                                 z3="-1.211938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.372972"
                                 y3="-1.10411"
                                 z3="-0.650502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.835161"
                                 y3="-4.029586"
                                 z3="-0.656288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.472282"
                                 y3="-2.994137"
                                 z3="-0.139365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.794291"
                                 y3="-3.379118"
                                 z3="1.012926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.856648"
                                 y3="-4.254703"
                                 z3="-0.04652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.62885"
                                 y3="-4.342855"
                                 z3="0.309216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.959182"
                                 y3="-5.123535"
                                 z3="-1.183929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.727488"
                                 y3="-3.511642"
                                 z3="0.032232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.60142"
                                 y3="-1.850856"
                                 z3="-0.668362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.502167"
                                 y3="-3.161533"
                                 z3="-1.258189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.30409999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1969651 0.0837811 0.0646178</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= 335 335 335 336 336 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136149 LenC2= 21432 LenP2D= 63687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 3.22D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 336 336 336 336 336 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.72354919790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.68443208593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039117111970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.26067806351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576245977583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.31097494103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050296877515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.47738224893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166407307900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.49639322598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019010977052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50019611714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003802891160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50086854030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000672423157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50090931115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040770856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50091283277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003521616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50087139776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041435010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088200281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010605047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50087897036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003032443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088237155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003401188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088248580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088248711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088248726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088248721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.50088248721</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">-1681.50088249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.676631514793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.973431163312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.598258367758e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394598 IEndB=      394598 NGot=   402653184 MDV=   402399483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399483 LenY=   402275138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.33823249e+00 -9.67809914e-01 -2.05175604e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 8 8 8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063762770 -0.033570065 -0.086098866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003452465 -0.001158030 -0.009880684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467526 -0.006631764 0.008364042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020911729 0.000313595 -0.068652285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382386 -0.079426298 0.163398812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.113391007 0.141373477 -0.032281024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010289393 0.005260607 0.005793432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808414 0.006625674 -0.012747819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004475271 0.005892218 -0.001520824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005588740 0.001563676 0.002220435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213451 0.010252282 0.006018107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002272012 0.002506055 0.004342081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009087655 0.001055183 -0.007940567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001047459 0.002687293 0.000628502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082816 -0.000088191 -0.001861980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013005658 -0.013876406 0.052099494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923344 0.005618681 -0.005281691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001422885 -0.001188667 0.004197787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051940002 0.013944338 -0.011178319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002408894 0.008018467 -0.005486910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892316 0.005810264 0.007812750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011358736 -0.043866501 -0.045619586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011512944 0.006595653 -0.009172896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780230 -0.010858549 0.012987418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528694 0.016946163 0.001047622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013459444 0.001162874 0.002993334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006377559 -0.009565595 0.001484173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003304656 -0.007391864 -0.008324317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005449125 -0.008791794 0.004813854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002941851 0.002915345 0.018454761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003725878 0.001834581 -0.002283385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172181 -0.003913614 -0.004419370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754785 -0.000839617 -0.001070004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002970644 0.001640975 0.000541640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872604 -0.001265589 -0.001957512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454240 -0.000187514 0.002474701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000765509 -0.000796448 -0.000199268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431305 -0.001980756 0.000696636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001695783 0.005115103 0.011778796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001818341 -0.000440196 0.000626288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002224267 0.000368703 -0.000348697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004440491 -0.000868180 0.003478298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857960 -0.000833642 0.004620814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000462146 -0.004194395 -0.000997409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001589839 -0.000597181 0.003888211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218776 -0.002929050 -0.004599895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174539 0.002608490 0.000045940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002894676 -0.000837583 -0.003887150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004888930 0.001666297 -0.000734041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001240490 0.001393157 0.003201667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007246872 -0.002953899 0.004656772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002057948 -0.003371015 0.005784519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701396 -0.008796542 0.003593312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006997886 -0.003699366 -0.005326515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006464044 0.003635894 -0.004993784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510539 -0.001886731 -0.005179400</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.163398812</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024266377</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">-1681.58748596064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750048464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014524003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58749920984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001274803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750070753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001497697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750072547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750073521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750073892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750073909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58750073905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1681.58750074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.674271952688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.821439641394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.524117170411e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394598 IEndB=      394598 NGot=   402653184 MDV=   402399483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399483 LenY=   402275138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T12:54:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                            dictRef="x:d"
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                        y3="-1.01297986"
                        z3="2.23867508"/>
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                        id="a6"
                        x3="-5.88261476"
                        y3="0.82778799"
                        z3="0.28059099"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.13431392"
                        y3="2.66561172"
                        z3="0.01152348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92074037"
                        y3="1.332816"
                        z3="-0.62123785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.02501495"
                        y3="0.34947437"
                        z3="-0.228008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57047538"
                        y3="2.6357127"
                        z3="1.41904871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96063697"
                        y3="1.97440955"
                        z3="1.51706385"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98842961"
                        y3="0.64371163"
                        z3="0.77446248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50516463"
                        y3="0.83350407"
                        z3="-0.30802063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0789741"
                        y3="-0.8981196"
                        z3="-0.89592917"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00113507"
                        y3="-0.3058796"
                        z3="1.05618414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.90843849"
                        y3="3.80724874"
                        z3="-0.75235324"/>
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                        id="a17"
                        x3="-1.58775547"
                        y3="1.35228462"
                        z3="-1.06908613"/>
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                        id="a18"
                        x3="-0.76803375"
                        y3="-0.06898965"
                        z3="0.75380233"/>
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                        id="a19"
                        x3="-3.12848815"
                        y3="0.06787911"
                        z3="0.2729479"/>
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                        id="a20"
                        x3="3.07354179"
                        y3="-1.84724304"
                        z3="-0.59950823"/>
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                        id="a21"
                        x3="4.0695363"
                        y3="-1.5344536"
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                        x3="-5.36211555"
                        y3="-1.94170541"
                        z3="-0.51292793"/>
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                        x3="-2.91669245"
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                        y3="-0.45673008"
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                        x3="1.14850822"
                        y3="5.16425411"
                        z3="-0.09490772"/>
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                        x3="-6.88266639"
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                        y3="-4.27342342"
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                        y3="-2.75901566"
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                        id="a32"
                        x3="1.59141751"
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                        z3="1.828228"/>
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                        x3="3.23240354"
                        y3="1.82633781"
                        z3="2.57953815"/>
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                        x3="3.71629826"
                        y3="2.65999816"
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                        id="a52"
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                        id="a53"
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                        y3="-5.12353511"
                        z3="-1.18392919"/>
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                        id="a54"
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                        y3="-3.51164154"
                        z3="0.03223169"/>
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                        id="a55"
                        x3="6.60141954"
                        y3="-1.85085571"
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                        id="a56"
                        x3="5.50216733"
                        y3="-3.16153342"
                        z3="-1.25818893"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.30409999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H27NO5S)]</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="-4.90726"
                        y3="-0.42084"
                        z3="0.70691"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.08191"
                        y3="-3.06392"
                        z3="-1.32125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.09646"
                        y3="-2.44249"
                        z3="0.72007"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.50837"
                        y3="3.72188"
                        z3="-1.95949"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.87913"
                        y3="-1.01298"
                        z3="2.23868"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.88262"
                        y3="0.82779"
                        z3="0.28059"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.13431"
                        y3="2.66561"
                        z3="0.01152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92074"
                        y3="1.33282"
                        z3="-0.62124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.02501"
                        y3="0.34947"
                        z3="-0.22801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57048"
                        y3="2.63571"
                        z3="1.41905"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96064"
                        y3="1.97441"
                        z3="1.51706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98843"
                        y3="0.64371"
                        z3="0.77446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50517"
                        y3="0.8335"
                        z3="-0.30802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07897"
                        y3="-0.89812"
                        z3="-0.89593"/>
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                        id="a15"
                        x3="4.00113"
                        y3="-0.30588"
                        z3="1.05618"/>
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                        x3="0.90844"
                        y3="3.80725"
                        z3="-0.75235"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.58776"
                        y3="1.35229"
                        z3="-1.06909"/>
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                        id="a18"
                        x3="-0.76803"
                        y3="-0.06899"
                        z3="0.7538"/>
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                        id="a19"
                        x3="-3.12849"
                        y3="0.06788"
                        z3="0.27295"/>
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                        id="a20"
                        x3="3.07354"
                        y3="-1.84724"
                        z3="-0.59951"/>
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                        id="a21"
                        x3="4.06954"
                        y3="-1.53445"
                        z3="0.37327"/>
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                        id="a22"
                        x3="-5.36212"
                        y3="-1.94171"
                        z3="-0.51293"/>
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                        id="a23"
                        x3="-2.91669"
                        y3="0.97449"
                        z3="-0.77974"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.0918"
                        y3="-0.45673"
                        z3="1.0598"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.14851"
                        y3="5.16425"
                        z3="-0.09491"/>
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                        id="a26"
                        x3="-6.88267"
                        y3="-2.07229"
                        z3="-0.44926"/>
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                        id="a27"
                        x3="-4.56082"
                        y3="-3.1510"
                        z3="-0.04235"/>
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                        x3="2.86999"
                        y3="-4.27342"
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                        id="a29"
                        x3="6.03886"
                        y3="-2.75902"
                        z3="-0.38058"/>
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                        id="a30"
                        x3="0.97173"
                        y3="1.52503"
                        z3="-1.70999"/>
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                        id="a31"
                        x3="0.83217"
                        y3="2.05727"
                        z3="2.00992"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.59142"
                        y3="3.65636"
                        z3="1.82823"/>
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                        id="a33"
                        x3="3.2324"
                        y3="1.82634"
                        z3="2.57954"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.7163"
                        y3="2.6600"
                        z3="1.0835"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.33391"
                        y3="-1.15727"
                        z3="-1.65625"/>
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                        id="a36"
                        x3="4.76679"
                        y3="-0.09748"
                        z3="1.81211"/>
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                        id="a37"
                        x3="-1.3770"
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                        x3="-5.01546"
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                        z3="-1.33081"/>
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                        x3="-2.32538"
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                        z3="1.89616"/>
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                        id="a42"
                        x3="2.17383"
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                        x3="0.43702"
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                        z3="0.73164"/>
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                        id="a44"
                        x3="0.99224"
                        y3="5.93401"
                        z3="-0.86446"/>
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                        id="a45"
                        x3="-7.20788"
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                        id="a46"
                        x3="-7.21672"
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                        z3="-1.21194"/>
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                        id="a47"
                        x3="-7.37297"
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                        id="a51"
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                        x3="3.62885"
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                        id="a53"
                        x3="2.95918"
                        y3="-5.12354"
                        z3="-1.18393"/>
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                        id="a54"
                        x3="6.72749"
                        y3="-3.51164"
                        z3="0.03223"/>
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                        id="a55"
                        x3="6.60142"
                        y3="-1.85086"
                        z3="-0.66836"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.50217"
                        y3="-3.16153"
                        z3="-1.25819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.30409999999966</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/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10240.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=000210047-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001739 0.000137 0.087352 0.015991</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.139849e-04</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">2941.4629935373</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H27NO5S</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="-4.716723"
                                 y3="-0.298361"
                                 z3="0.546275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.290094"
                                 y3="-3.024896"
                                 z3="-1.293014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.263405"
                                 y3="-2.419182"
                                 z3="0.792828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.799661"
                                 y3="3.784749"
                                 z3="-2.002937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.729636"
                                 y3="-0.887514"
                                 z3="2.079395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.669547"
                                 y3="0.958981"
                                 z3="0.095328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.369685"
                                 y3="2.726488"
                                 z3="-0.016094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.157396"
                                 y3="1.394543"
                                 z3="-0.651076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.242502"
                                 y3="0.401121"
                                 z3="-0.230752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.773136"
                                 y3="2.695237"
                                 z3="1.401125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.154021"
                                 y3="2.020376"
                                 z3="1.532266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.185564"
                                 y3="0.6879"
                                 z3="0.793008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.280225"
                                 y3="0.910073"
                                 z3="-0.369725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.299319"
                                 y3="-0.848356"
                                 z3="-0.894905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.182022"
                                 y3="-0.2711"
                                 z3="1.099688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.17278"
                                 y3="3.868693"
                                 z3="-0.787105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.339851"
                                 y3="1.437965"
                                 z3="-1.156412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.57636"
                                 y3="0.01248"
                                 z3="0.687486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.923684"
                                 y3="0.171756"
                                 z3="0.152328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.277314"
                                 y3="-1.806676"
                                 z3="-0.573947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.25381"
                                 y3="-1.501733"
                                 z3="0.42084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.158634"
                                 y3="-1.817214"
                                 z3="-0.680812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.678775"
                                 y3="1.073996"
                                 z3="-0.896929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.910594"
                                 y3="-0.361453"
                                 z3="0.963754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.411232"
                                 y3="5.224635"
                                 z3="-0.126884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.681471"
                                 y3="-1.932566"
                                 z3="-0.651809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.380435"
                                 y3="-3.033405"
                                 z3="-0.189685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.047142"
                                 y3="-4.230481"
                                 z3="-0.46535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.227589"
                                 y3="-2.747374"
                                 z3="-0.285299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.235256"
                                 y3="1.583941"
                                 z3="-1.738735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.015745"
                                 y3="2.1254"
                                 z3="1.975982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.794868"
                                 y3="3.716489"
                                 z3="1.808751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.399864"
                                 y3="1.87186"
                                 z3="2.600974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.926225"
                                 y3="2.697511"
                                 z3="1.114867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.569338"
                                 y3="-1.101704"
                                 z3="-1.671631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.932186"
                                 y3="-0.068717"
                                 z3="1.872596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.103631"
                                 y3="2.150327"
                                 z3="-1.954756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.237536"
                                 y3="-0.405699"
                                 z3="1.289766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.785866"
                                 y3="-1.415489"
                                 z3="-1.639962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.510392"
                                 y3="1.500198"
                                 z3="-1.468121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.169934"
                                 y3="-1.025068"
                                 z3="1.795793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.428038"
                                 y3="5.313535"
                                 z3="0.2963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.682819"
                                 y3="5.41486"
                                 z3="0.682775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.280337"
                                 y3="5.99428"
                                 z3="-0.901267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.032921"
                                 y3="-2.289462"
                                 z3="0.332247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.005198"
                                 y3="-2.659269"
                                 z3="-1.42058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.157354"
                                 y3="-0.959992"
                                 z3="-0.866078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.649378"
                                 y3="-3.910521"
                                 z3="-0.808102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.288452"
                                 y3="-2.887561"
                                 z3="-0.261991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.640309"
                                 y3="-3.256963"
                                 z3="0.86038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.024112"
                                 y3="-4.200764"
                                 z3="-0.044493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.786724"
                                 y3="-4.305751"
                                 z3="0.351987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.143718"
                                 y3="-5.0829"
                                 z3="-1.154659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.899033"
                                 y3="-3.505925"
                                 z3="0.144624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.805631"
                                 y3="-1.845454"
                                 z3="-0.56181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.707177"
                                 y3="-3.146399"
                                 z3="-1.174237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.30409999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1969651 0.0837811 0.0646178</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136149 LenC2= 21432 LenP2D= 63687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 3.22D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 336 336 336 336 336 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.77180742120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.84800587791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.923801543294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.97593722520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.127931347294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.39402486190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.418087636692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.49612789484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102103032948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.56893334174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072805446900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58190024847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012966906725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58618876272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004288514247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58722766217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001038899456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58731085511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083192940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58731723222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006377111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58747673964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159507417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748521885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008479212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748187976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003339092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748573883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003859072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748587093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748587934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748588021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748588042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748588030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.58748588036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1681.58748588</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">1.674272025583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.821439763845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.524117258844e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      395182 IEndB=      395182 NGot=   402653184 MDV=   402398899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402398899 LenY=   402274554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652268 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= 660000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 5.12D+02 5.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 169 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.85D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 6.01D-01 8.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.62D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 3.36D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 2.28D-12 1.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 2.98D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 295.42 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">351.807 -1.741 314.253 23.955 -2.049 220.196</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">540.864 -35.926 554.079 75.732 -46.832 513.850</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">PT14702.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T13:56:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-88.26797 -18.78968 -18.78920 -18.74677 -18.74620 -18.73470 -14.04103 -10.00557 -9.97010 -9.96936 -9.96030 -9.95921 -9.95342 -9.95226 -9.94790 -9.94739 -9.93655 -9.93218 -9.93194 -9.92995 -9.92881 -9.92672 -9.92198 -9.92122 -9.91589 -9.91584 -9.90791 -9.90752 -9.90193 -7.86072 -5.88079 -5.87893 -5.87713 -0.97194 -0.95203 -0.95002 -0.94590 -0.87136 -0.85703 -0.80513 -0.79306 -0.74911 -0.74005 -0.72625 -0.70045 -0.69873 -0.68527 -0.67977 -0.64706 -0.64103 -0.63945 -0.62678 -0.60376 -0.59391 -0.57249 -0.56576 -0.54957 -0.53553 -0.52710 -0.49958 -0.47975 -0.47877 -0.45994 -0.45694 -0.45256 -0.44299 -0.43524 -0.42555 -0.42379 -0.42185 -0.41778 -0.41373 -0.40709 -0.40661 -0.40082 -0.39770 -0.39532 -0.39165 -0.38679 -0.38483 -0.37767 -0.37527 -0.36925 -0.36601 -0.36006 -0.35774 -0.35552 -0.34740 -0.34436 -0.33710 -0.33351 -0.33051 -0.32707 -0.32280 -0.31875 -0.31728 -0.31134 -0.30553 -0.28960 -0.25970 -0.25267 -0.24906 -0.23563 -0.23360 -0.22378 -0.22152 -0.21769 -0.21555 -0.21424 -0.20742 -0.20330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.07563 -0.06408 -0.06207 -0.05045 -0.04339 -0.02788 -0.00339 0.00067 0.01918 0.02342 0.04850 0.06193 0.06959 0.07334 0.08142 0.08650 0.08832 0.09147 0.09585 0.09783 0.10234 0.10510 0.10702 0.11564 0.11928 0.12492 0.12540 0.13361 0.13540 0.13847 0.14146 0.14401 0.14881 0.15317 0.15528 0.15761 0.15993 0.16550 0.16619 0.16838 0.17088 0.17249 0.17778 0.17932 0.17982 0.18530 0.18832 0.19502 0.19931 0.20169 0.20589 0.21333 0.21616 0.22220 0.22725 0.23795 0.23911 0.24498 0.24674 0.25076 0.25237 0.25487 0.26491 0.27141 0.27316 0.28327 0.28566 0.28712 0.28967 0.29390 0.29592 0.30151 0.31022 0.31268 0.31478 0.31485 0.32358 0.32646 0.33636 0.33764 0.33975 0.34103 0.34920 0.35817 0.36191 0.36676 0.37104 0.37756 0.37816 0.38371 0.38523 0.39529 0.39721 0.40384 0.40920 0.41799 0.42181 0.42611 0.43754 0.43945 0.44500 0.44958 0.45121 0.45725 0.46588 0.46873 0.48097 0.48645 0.48705 0.50447 0.50627 0.51327 0.52621 0.53250 0.53637 0.55515 0.57220 0.58630 0.58846 0.59582 0.59992 0.60586 0.61445 0.62014 0.62518 0.63128 0.63798 0.66094 0.67429 0.68251 0.70007 0.71081 0.71168 0.72184 0.73599 0.75250 0.75849 0.76510 0.77213 0.78628 0.80297 0.80808 0.81327 0.82161 0.83128 0.83852 0.83931 0.84684 0.86431 0.87028 0.88089 0.88366 0.89151 0.90798 0.91780 0.92372 0.93105 0.93943 0.94501 0.96076 0.96575 0.97478 0.97911 0.99572 1.01156 1.01988 1.02575 1.04089 1.04360 1.04929 1.05463 1.06144 1.06923 1.07185 1.08315 1.08575 1.08823 1.09487 1.09778 1.11333 1.11979 1.12686 1.12946 1.13427 1.14498 1.15166 1.16534 1.17580 1.19205 1.20249 1.20624 1.21956 1.24879 1.27091 1.28543 1.30872 1.33443 1.36652 1.40535 1.41679 1.42826 1.47867 1.51295 1.53292 1.54618 1.71699 1.72112 1.76492 5.10103 5.17924 5.20006 7.42656 22.28274 22.36775 22.41036 22.47436 22.50755 22.52303 22.52824 22.55070 22.56182 22.56662 22.59567 22.60915 22.61532 22.62474 22.63484 22.64596 22.69272 22.71101 22.72217 22.73494 22.77224 22.79862 31.50644 41.44133 41.45741 41.54466 41.55953 41.56633 191.67451</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.883947 -0.298946 -0.299609 -0.301583 -0.562526 -0.560397 -0.126468 -0.362103 0.268804 -0.458847 -0.532866 0.328448 0.509667 -0.520347 -0.547274 0.237569 -0.398532 -0.374181 -0.086018 0.190230 0.191396 -0.261262 -0.271919 -0.280507 -0.800245 -0.654744 -0.658399 -0.530466 -0.530389 0.299406 0.252364 0.247178 0.227874 0.233949 0.269665 0.259193 0.297701 0.263777 0.265025 0.282460 0.290086 0.231995 0.242285 0.269523 0.241147 0.220688 0.270160 0.226386 0.237252 0.260971 0.221518 0.254111 0.232172 0.231312 0.223825 0.255545</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O 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="29">0.883947 -0.298946 -0.299609 -0.301583 -0.562526 -0.560397 -0.126468 -0.062697 0.268804 0.040694 -0.071043 0.328448 0.509667 -0.250683 -0.288081 0.237569 -0.100831 -0.110404 -0.086018 0.190230 0.191396 0.003763 0.010542 0.009579 -0.056441 0.077251 0.066209 0.177335 0.180293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00396</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.32118417e+00 -1.28586708e+00 -7.35081384e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.51806732e+02 -1.74068873e+00 3.14253282e+02 2.39551256e+01 -2.04870153e+00 2.20195975e+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">-200.4010 -8.2181 -5.2758 -1.0526 -0.0010 -0.0005 17.9218 18.8637 27.3471</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">-122.3584 18.3066 24.0886 32.4307 34.8637 51.9818 66.3673 71.0041 77.6317 84.0264 101.2297 108.3092 116.4677 133.3299 160.3255 168.9910 171.9276 172.4872 183.7943 184.3626 194.5622 197.1829 216.8420 226.6775 231.4722 241.2481 267.6251 271.2738 286.2880 288.5695 298.6420 314.3667 352.5658 356.2294 365.6243 381.7655 404.9991 411.3782 418.1708 433.4578 453.7716 465.4958 481.6800 490.7646 511.6705 555.0175 558.2555 575.1965 581.7175 614.1191 625.3011 640.9178 674.5483 698.2740 712.6810 731.5928 742.4056 766.5536 785.6384 811.7976 822.1957 866.0591 868.3556 871.9597 885.4043 900.9366 908.6038 913.3680 933.1020 937.9777 946.0341 947.0248 959.2903 977.2530 981.5272 994.3375 999.1151 1020.0422 1031.6978 1040.8385 1053.2702 1068.2357 1088.6606 1112.1060 1113.2661 1114.9606 1137.9532 1147.3090 1150.1947 1157.0592 1166.3069 1173.4317 1175.2316 1184.9632 1196.0449 1196.7050 1222.6623 1226.1358 1252.4510 1257.8473 1276.6934 1302.5328 1311.3302 1317.9577 1324.2248 1359.1791 1367.4426 1377.2781 1382.5393 1385.8501 1387.7473 1396.0477 1404.4196 1414.2873 1424.9162 1444.2598 1449.0683 1451.1071 1453.0778 1458.4810 1460.3087 1466.4721 1467.8264 1469.3543 1471.4549 1477.4885 1486.7058 1487.4481 1488.2476 1490.6020 1561.2368 1574.0372 1589.7009 1591.5658 1618.4214 2972.2871 2972.7362 2974.6320 2982.4207 2984.0759 2985.6581 2990.6610 3010.5189 3035.1698 3048.4232 3069.4469 3071.8778 3075.2928 3077.1283 3081.2067 3095.2290 3102.2551 3104.1151 3122.7556 3123.6088 3132.2564 3135.6684 3139.4868 3139.8465 3143.5117 3154.5038 3158.8239</array>
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                        x3="-1.587755"
                        y3="1.352285"
                        z3="-1.069086"/>
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                        id="a18"
                        x3="-0.768034"
                        y3="-0.06899"
                        z3="0.753802"/>
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                        id="a19"
                        x3="-3.128488"
                        y3="0.067879"
                        z3="0.272948"/>
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                        id="a20"
                        x3="3.073542"
                        y3="-1.847243"
                        z3="-0.599508"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.069536"
                        y3="-1.534454"
                        z3="0.373268"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.362116"
                        y3="-1.941705"
                        z3="-0.512928"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.916692"
                        y3="0.974494"
                        z3="-0.779739"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.091799"
                        y3="-0.45673"
                        z3="1.059801"/>
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                        id="a25"
                        x3="1.148508"
                        y3="5.164254"
                        z3="-0.094908"/>
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                        id="a26"
                        x3="-6.882666"
                        y3="-2.072292"
                        z3="-0.449258"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.560816"
                        y3="-3.150999"
                        z3="-0.042347"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.869994"
                        y3="-4.273423"
                        z3="-0.490787"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.038857"
                        y3="-2.759016"
                        z3="-0.380576"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.971734"
                        y3="1.525032"
                        z3="-1.709994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.83217"
                        y3="2.057268"
                        z3="2.009916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.591418"
                        y3="3.656361"
                        z3="1.828228"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.232404"
                        y3="1.826338"
                        z3="2.579538"/>
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                        id="a34"
                        x3="3.716298"
                        y3="2.659998"
                        z3="1.083501"/>
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                        x3="1.33391"
                        y3="-1.15727"
                        z3="-1.656246"/>
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                        x3="-1.377002"
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                        z3="-1.871129"/>
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                        id="a38"
                        x3="0.063581"
                        y3="-0.480167"
                        z3="1.336375"/>
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                        id="a39"
                        x3="-5.015465"
                        y3="-1.534475"
                        z3="-1.479522"/>
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                        id="a40"
                        x3="-3.765389"
                        y3="1.393458"
                        z3="-1.33081"/>
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                        id="a41"
                        x3="-2.325375"
                        y3="-1.124466"
                        z3="1.896163"/>
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                        id="a42"
                        x3="2.173826"
                        y3="5.262491"
                        z3="0.305036"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.437016"
                        y3="5.345678"
                        z3="0.731641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.992242"
                        y3="5.934014"
                        z3="-0.864457"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.207879"
                        y3="-2.43453"
                        z3="0.541842"/>
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                        y3="-2.800736"
                        z3="-1.211938"/>
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                        id="a47"
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                        y3="-1.10411"
                        z3="-0.650502"/>
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                        id="a48"
                        x3="-4.835161"
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                        id="a49"
                        x3="-3.472282"
                        y3="-2.994137"
                        z3="-0.139365"/>
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                        id="a50"
                        x3="-4.794291"
                        y3="-3.379118"
                        z3="1.012926"/>
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                        id="a51"
                        x3="1.856648"
                        y3="-4.254703"
                        z3="-0.04652"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.62885"
                        y3="-4.342855"
                        z3="0.309216"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.959182"
                        y3="-5.123535"
                        z3="-1.183929"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.727488"
                        y3="-3.511642"
                        z3="0.032232"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.60142"
                        y3="-1.850856"
                        z3="-0.668362"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.502167"
                        y3="-3.161533"
                        z3="-1.258189"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.30409999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27NO5S/c1-14(2)29(25,26)18-8-6-16(7-9-18)22-19-13-21(28-5)20(27-4)12-17(19)10-11-23(22)15(3)24/h6-9,12-14,22H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,25,29,28,17,18,23,24,11,10,15,14,22,16,13,12,19,9,21,20,8,7,4,5,6,3,2,1/E:(1,2)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:56SOOO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s10;s9s11;s8;s9;s12;s4s7;s13;s13;s1;s2s14;s3s15s20;s1;s17s19;s18s19;s16;s22;s22;s2;s3;s8;s10;s10;s11;s11;s14;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
