<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.1580"
                        y3="-0.8492"
                        z3="-1.0207"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0275"
                        y3="2.6613"
                        z3="1.6385"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.2124"
                        y3="0.4651"
                        z3="1.0622"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.4800"
                        y3="2.3499"
                        z3="0.0102"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.1537"
                        y3="0.3425"
                        z3="-1.9216"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.3917"
                        y3="-0.4395"
                        z3="-0.5147"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.9893"
                        y3="1.4449"
                        z3="-0.1407"/>
                  <atom elementType="N" id="a8" x3="0.1279" y3="0.8715" z3="0.0931"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0912"
                        y3="0.9710"
                        z3="-1.1978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.9195"
                        y3="-0.7647"
                        z3="-0.4212"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9547"
                        y3="0.5252"
                        z3="0.4263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9529"
                        y3="1.6954"
                        z3="-0.4662"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0247"
                        y3="2.1059"
                        z3="0.5634"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2148"
                        y3="-2.0003"
                        z3="0.4311"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8365"
                        y3="-0.7434"
                        z3="-1.6518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.2719"
                        y3="1.2327"
                        z3="0.4597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.1015"
                        y3="0.2578"
                        z3="-0.6964"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1235"
                        y3="-0.5225"
                        z3="0.1184"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.7383"
                        y3="-1.9772"
                        z3="0.2504"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.9530"
                        y3="-2.3766"
                        z3="1.3196"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.1771"
                        y3="-2.8842"
                        z3="-0.7005"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1848"
                        y3="0.6264"
                        z3="-0.1756"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.5971"
                        y3="-3.7197"
                        z3="1.4415"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.8210"
                        y3="-4.2273"
                        z3="-0.5787"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.0310"
                        y3="-4.6451"
                        z3="0.4924"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.5782"
                        y3="0.7974"
                        z3="1.1464"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.5862"
                        y3="1.5241"
                        z3="-1.1578"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.3844"
                        y3="1.8822"
                        z3="1.4913"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.3925"
                        y3="2.6087"
                        z3="-0.8128"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.7916"
                        y3="2.7877"
                        z3="0.5118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3528"
                        y3="1.3632"
                        z3="-2.1847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6499"
                        y3="0.3362"
                        z3="1.4644"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5534"
                        y3="2.5596"
                        z3="-1.0104"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2428"
                        y3="-1.9846"
                        z3="0.8084"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.5490"
                        y3="-2.0646"
                        z3="1.2997"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.0982"
                        y3="-2.9244"
                        z3="-0.1474"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6815"
                        y3="0.1484"
                        z3="-2.2693"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.8926"
                        y3="-0.7580"
                        z3="-1.3600"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.6746"
                        y3="-1.6228"
                        z3="-2.2868"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1765"
                        y3="0.7338"
                        z3="1.0998"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1708"
                        y3="-0.0963"
                        z3="1.1287"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.0852"
                        y3="0.9118"
                        z3="1.0933"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.6078"
                        y3="-1.6646"
                        z3="2.0636"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.7806"
                        y3="-2.5824"
                        z3="-1.5513"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.0192"
                        y3="-4.0447"
                        z3="2.2746"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.1556"
                        y3="-4.9475"
                        z3="-1.3196"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.7526"
                        y3="-5.6906"
                        z3="0.5864"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.2881"
                        y3="0.0901"
                        z3="1.9181"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.2768"
                        y3="1.3884"
                        z3="-2.1902"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.6993"
                        y3="2.0190"
                        z3="2.5217"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.7097"
                        y3="3.3139"
                        z3="-1.5755"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.4203"
                        y3="3.6316"
                        z3="0.7802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3107999999997</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/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/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-7245.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=000071107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 13 16 42 16 17 18 22 9 11 13 12 17 40 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 41 20 21 23 43 24 44 26 27 25 45 25 46 47 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.83 1.8626 1.2101 1.3553 0.981 1.2221 1.2292 1.4199 1.3712 1.4658 1.4489 1.365 1.4696 1.3956 1.0172 1.5348 1.0937 1.5438 1.5298 1.5348 1.4956 1.0983 1.5419 1.0966 1.0952 1.0963 1.0965 1.0957 1.0958 1.0967 1.5223 1.5106 1.0975 1.3854 1.3854 1.3948 1.0861 1.3948 1.0859 1.3899 1.3899 1.3948 1.0861 1.395 1.0861 1.086 1.3949 1.0863 1.3948 1.0863 1.3947 1.0861 1.395 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 16 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 6 6 6 17 17 19 18 18 20 19 19 23 19 19 24 6 6 26 20 20 25 21 21 25 23 23 24 22 22 28 22 22 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 3 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">10 42 22 11 13 13 17 40 40 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 17 19 41 19 41 41 20 21 21 23 43 43 24 44 44 26 27 27 25 45 45 25 46 46 24 47 47 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">91.1773 111.9392 116.8587 119.0277 95.485 125.1967 122.9747 119.187 117.8381 103.2624 116.7683 115.8019 87.5962 112.8458 115.9924 103.6597 108.979 107.914 111.3828 114.5151 110.0338 107.4779 107.175 107.1095 115.3157 111.6396 107.7414 117.5315 113.9756 111.2688 85.8949 113.9271 112.0122 132.7595 135.8136 91.023 111.1955 111.8114 111.4843 107.3345 107.0779 107.6984 112.2483 111.2312 111.4018 107.2926 107.7842 106.6056 124.2718 110.6825 125.0456 124.2743 122.705 113.0142 109.3312 108.8451 110.4415 111.6661 108.8199 107.7283 119.3138 119.3209 121.3653 119.3199 121.3206 119.3595 119.3141 122.1298 118.5499 119.6429 119.6282 120.7289 120.0023 119.9999 119.9978 120.002 120.0199 119.9778 119.9964 120.0052 119.9983 119.6347 121.3345 119.0179 119.6301 120.577 119.7929 120.0008 120.0074 119.991 120.0026 120.0012 119.9962 120.0029 119.9965 120.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">10 10 10 9 9 9 42 42 22 22 22 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 40 40 40 12 12 40 40 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 5 8 8 8 6 6 17 17 41 41 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 6 6 27 27 6 6 26 26 20 20 45 45 21 21 46 46 22 22 48 48 22 22 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 3 3 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">9 9 9 10 10 10 16 16 18 18 18 22 22 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">7 12 31 11 14 15 4 11 17 19 41 26 27 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 6 19 41 6 19 41 20 21 20 21 20 21 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 28 48 28 48 29 49 29 49 24 47 24 47 23 47 23 47 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">31.3653 125.4156 -92.4842 -36.4018 -155.1109 85.4235 0.177 -179.9399 88.1397 -149.6418 -31.5694 60.0103 -119.9764 -18.9665 -135.9181 106.805 116.7184 -0.2332 -117.5101 -8.084 -132.5937 112.0116 -129.7652 105.7251 -9.6697 -173.1476 0.232 -41.5227 131.8569 73.4911 171.7395 -60.4329 -106.3441 -8.0957 119.7319 0.0044 179.097 179.8417 -1.0657 11.517 -103.4444 144.2683 115.1674 0.206 -112.0814 -130.5112 114.5275 2.2401 30.5495 149.9834 -86.6278 147.5879 -92.9781 30.4107 -86.7563 32.6777 156.0665 179.6692 59.7089 -60.916 65.9125 -54.0478 -174.6727 -62.1908 177.8489 57.224 -63.3736 176.3962 57.6086 51.4736 -68.7565 172.4558 177.8312 57.601 -61.1866 -175.9215 3.9605 64.4777 -115.6403 -60.9485 118.9335 54.4265 -118.5979 172.8033 -0.2211 -73.0186 113.957 33.0906 -87.4198 153.7934 -146.0183 93.4713 -25.3155 149.2375 -30.7909 -89.9682 90.0033 29.466 -150.5625 179.9909 0.0908 0.02 -179.8801 -179.9806 -0.8994 -0.0097 179.0715 -0.0172 -179.9209 179.8849 -0.0188 -0.0034 179.7733 -179.1176 0.6591 -179.9646 1.3548 0.022 -178.6586 179.9729 0.0224 -0.0137 -179.9642 0.0044 -179.9025 179.9081 0.0012 0.0059 179.9128 -179.7708 0.1361 -0.0201 -179.707 178.6912 -0.9957 0.0035 179.9994 179.9544 -0.0497 0.0101 -179.9248 179.6971 -0.2379 -0.0018 179.9331 -179.9977 -0.0628</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">308</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 133050 LenC2= 21153 LenP2D= 63391.</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= 8.45D-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 18 out of a maximum of 308</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00312 0.00331 0.00343 0.00371 0.00500 0.00571 0.00625 0.00736 0.00839 0.01126 0.01400 0.01624 0.01844 0.02131 0.02149 0.02154 0.02157 0.02157 0.02157 0.02158 0.02161 0.02164 0.02173 0.02183 0.02198 0.02198 0.02212 0.02224 0.02249 0.02266 0.02291 0.02450 0.03127 0.03380 0.03547 0.03880 0.04068 0.04169 0.04503 0.04642 0.05354 0.05410 0.05463 0.05575 0.05657 0.05708 0.06181 0.06400 0.06718 0.07102 0.07380 0.07524 0.08285 0.08383 0.09276 0.11144 0.12164 0.14594 0.15370 0.15941 0.15982 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16039 0.16052 0.16095 0.16168 0.16373 0.16800 0.17997 0.18448 0.20466 0.21116 0.21373 0.21967 0.22000 0.22003 0.22024 0.22265 0.23323 0.23548 0.23946 0.24611 0.24739 0.24915 0.25038 0.25146 0.25273 0.25908 0.26706 0.27514 0.29065 0.29397 0.30140 0.30988 0.32136 0.33641 0.33845 0.34028 0.34050 0.34081 0.34101 0.34163 0.34177 0.34241 0.34376 0.34424 0.34994 0.35248 0.35266 0.35266 0.35268 0.35270 0.35274 0.35277 0.35291 0.35368 0.36215 0.36993 0.39053 0.41908 0.42368 0.42428 0.42963 0.43928 0.44795 0.45092 0.46008 0.46476 0.46496 0.46508 0.46759 0.47209 0.47755 0.47935 0.49056 0.51200 0.51850 0.53088 0.89162 0.92753 0.99076</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.89610383D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199520 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000068 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000116 0.000016 0.008171 0.001995</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.126489e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 13 16 42 16 17 18 22 9 11 13 12 17 40 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 41 20 21 23 43 24 44 26 27 25 45 25 46 47 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.9042 1.9552 1.241 1.4042 0.9958 1.2435 1.259 1.4632 1.4135 1.4861 1.4619 1.424 1.4406 1.3932 1.0235 1.5769 1.0975 1.6001 1.5385 1.5441 1.5314 1.1062 1.5762 1.1039 1.1057 1.1038 1.1041 1.1034 1.107 1.1024 1.558 1.5209 1.1116 1.4148 1.4175 1.4136 1.0975 1.4108 1.0948 1.4158 1.4155 1.4134 1.0956 1.4158 1.0956 1.0958 1.4148 1.0942 1.4085 1.0942 1.4115 1.0957 1.417 1.0957 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 16 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 6 6 6 17 17 19 18 18 20 19 19 23 19 19 24 6 6 26 20 20 25 21 21 25 23 23 24 22 22 28 22 22 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 3 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">10 42 22 11 13 13 17 40 40 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 17 19 41 19 41 41 20 21 21 23 43 43 24 44 44 26 27 27 25 45 45 25 46 46 24 47 47 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">88.9507 109.5655 118.5505 119.2336 93.8895 127.1534 121.8305 117.9836 120.1486 103.3086 115.831 110.9673 88.6302 116.9506 118.5071 104.7496 108.5044 107.5725 110.9686 112.8583 111.7949 108.3071 112.5243 108.4979 111.0891 108.8523 107.4829 119.505 117.1902 107.7625 84.8364 112.9262 113.4101 131.8399 137.0886 90.9059 109.476 111.4932 110.878 108.3848 108.0838 108.4282 112.1217 110.5319 109.6733 108.2444 108.1727 107.9754 123.0439 109.294 127.6519 123.0966 123.4246 113.4498 110.6943 107.1841 109.8675 109.9103 109.2547 109.9086 120.5487 119.6562 119.789 120.227 120.0053 119.7609 119.8959 119.1662 120.9376 124.9425 114.5174 120.5347 119.9546 119.9252 120.1184 120.2961 119.7698 119.934 119.8361 120.0542 120.1092 119.1267 121.947 118.9132 119.6356 118.6855 121.6788 120.858 118.9639 120.1762 120.518 119.3798 120.1022 119.3267 120.3233 120.3491</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">10 10 10 9 9 9 42 42 22 22 22 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 40 40 40 12 12 40 40 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 5 8 8 8 6 6 17 17 41 41 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 6 6 27 27 6 6 26 26 20 20 45 45 21 21 46 46 22 22 48 48 22 22 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 3 3 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">9 9 9 10 10 10 16 16 18 18 18 22 22 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">7 12 31 11 14 15 4 11 17 19 41 26 27 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 6 19 41 6 19 41 20 21 20 21 20 21 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 28 48 28 48 29 49 29 49 24 47 24 47 23 47 23 47 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">34.9904 129.9939 -91.1242 -32.4979 -151.0748 87.8153 -0.8697 -179.7859 69.2504 -170.8907 -51.5017 -1.8898 177.2676 -31.1432 -147.3884 91.0503 105.8899 -10.3553 -131.9166 6.4849 -116.7115 124.4925 -114.9554 121.8482 3.0522 -165.4795 10.3585 -33.745 142.0929 127.6386 -132.315 -2.9993 -50.1419 49.9046 179.2202 -0.0248 -178.1249 177.7085 -0.3916 23.6525 -94.7744 151.9645 127.7898 9.3629 -103.8982 -112.0172 129.5559 16.2947 20.9185 144.9784 -96.8628 137.8138 -98.1263 20.0326 -95.8118 28.2481 146.407 176.4729 56.5524 -64.3656 61.9046 -58.016 -178.9339 -65.0564 175.023 54.1051 -61.4826 177.6459 58.7074 53.5618 -67.3096 173.7518 179.4935 58.622 -60.3165 -158.0773 23.0703 80.2952 -98.5572 -38.6889 142.4587 45.0398 -130.4053 165.6715 -9.7736 -81.5548 103.0001 32.2463 -85.9647 153.3617 -149.6608 92.1282 -28.5454 126.982 -53.9236 -112.659 66.4355 7.6194 -173.2862 178.8941 -2.0565 -0.1991 178.8503 -179.2158 0.9919 -0.1144 -179.9067 0.2623 179.7692 -178.7894 0.7175 0.3653 -179.7231 -179.8461 0.0655 179.0628 -2.2727 -0.0471 178.6175 -179.1582 0.9585 0.0399 -179.8435 -0.0121 179.7524 -179.518 0.2465 -0.3022 179.9334 179.7863 0.0219 -0.0659 179.435 -178.7714 0.7295 0.0801 -179.8959 179.9599 -0.0161 0.1838 179.855 -179.3111 0.3601 -0.1907 -179.8618 179.7851</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.1580"
                                 y3="-0.8492"
                                 z3="-1.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0275"
                                 y3="2.6613"
                                 z3="1.6385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.2124"
                                 y3="0.4651"
                                 z3="1.0622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.4800"
                                 y3="2.3499"
                                 z3="0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.1537"
                                 y3="0.3425"
                                 z3="-1.9216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.3917"
                                 y3="-0.4395"
                                 z3="-0.5147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.9893"
                                 y3="1.4449"
                                 z3="-0.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.1279" y3="0.8715" z3="0.0931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0912"
                                 y3="0.9710"
                                 z3="-1.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.9195"
                                 y3="-0.7647"
                                 z3="-0.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.9547"
                                 y3="0.5252"
                                 z3="0.4263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.9529"
                                 y3="1.6954"
                                 z3="-0.4662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0247"
                                 y3="2.1059"
                                 z3="0.5634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.2148"
                                 y3="-2.0003"
                                 z3="0.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.8365"
                                 y3="-0.7434"
                                 z3="-1.6518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.2719"
                                 y3="1.2327"
                                 z3="0.4597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.1015"
                                 y3="0.2578"
                                 z3="-0.6964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.1235"
                                 y3="-0.5225"
                                 z3="0.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.7383"
                                 y3="-1.9772"
                                 z3="0.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.9530"
                                 y3="-2.3766"
                                 z3="1.3196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.1771"
                                 y3="-2.8842"
                                 z3="-0.7005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1848"
                                 y3="0.6264"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.5971"
                                 y3="-3.7197"
                                 z3="1.4415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.8210"
                                 y3="-4.2273"
                                 z3="-0.5787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.0310"
                                 y3="-4.6451"
                                 z3="0.4924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5782"
                                 y3="0.7974"
                                 z3="1.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.5862"
                                 y3="1.5241"
                                 z3="-1.1578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.3844"
                                 y3="1.8822"
                                 z3="1.4913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.3925"
                                 y3="2.6087"
                                 z3="-0.8128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.7916"
                                 y3="2.7877"
                                 z3="0.5118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3528"
                                 y3="1.3632"
                                 z3="-2.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6499"
                                 y3="0.3362"
                                 z3="1.4644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.5534"
                                 y3="2.5596"
                                 z3="-1.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2428"
                                 y3="-1.9846"
                                 z3="0.8084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.5490"
                                 y3="-2.0646"
                                 z3="1.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.0982"
                                 y3="-2.9244"
                                 z3="-0.1474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6815"
                                 y3="0.1484"
                                 z3="-2.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.8926"
                                 y3="-0.7580"
                                 z3="-1.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.6746"
                                 y3="-1.6228"
                                 z3="-2.2868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.1765"
                                 y3="0.7338"
                                 z3="1.0998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.1708"
                                 y3="-0.0963"
                                 z3="1.1287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.0852"
                                 y3="0.9118"
                                 z3="1.0933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.6078"
                                 y3="-1.6646"
                                 z3="2.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.7806"
                                 y3="-2.5824"
                                 z3="-1.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.0192"
                                 y3="-4.0447"
                                 z3="2.2746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.1556"
                                 y3="-4.9475"
                                 z3="-1.3196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.7526"
                                 y3="-5.6906"
                                 z3="0.5864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.2881"
                                 y3="0.0901"
                                 z3="1.9181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.2768"
                                 y3="1.3884"
                                 z3="-2.1902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.6993"
                                 y3="2.0190"
                                 z3="2.5217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.7097"
                                 y3="3.3139"
                                 z3="-1.5755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.4203"
                                 y3="3.6316"
                                 z3="0.7802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3107999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2371343 0.0877005 0.0715661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.74675 -14.04751 -14.04310 -10.05260 -10.01775 -10.00750 -9.98032 -9.97802 -9.97358 -9.97237 -9.96865 -9.95754 -9.91577 -9.90821 -9.90606 -9.90493 -9.90485 -9.90371 -9.90356 -9.90296 -9.90241 -9.90202 -9.89909 -9.89819 -9.89809 -7.69460 -5.71764 -5.71337 -5.70294 -1.05742 -1.00713 -0.99755 -0.97094 -0.97019 -0.94339 -0.86146 -0.80325 -0.79669 -0.78307 -0.75211 -0.72699 -0.69138 -0.68495 -0.68362 -0.67455 -0.67229 -0.64699 -0.64059 -0.60486 -0.59112 -0.56441 -0.55910 -0.55254 -0.54529 -0.54323 -0.52929 -0.51387 -0.49681 -0.49221 -0.48395 -0.47534 -0.46881 -0.45289 -0.44571 -0.44131 -0.43144 -0.42356 -0.41989 -0.41703 -0.41332 -0.40266 -0.40032 -0.39955 -0.39494 -0.39439 -0.38327 -0.37884 -0.37843 -0.37272 -0.36553 -0.36191 -0.36032 -0.35250 -0.34614 -0.34099 -0.33642 -0.33324 -0.32980 -0.32584 -0.32216 -0.31374 -0.30948 -0.30547 -0.30378 -0.29644 -0.29225 -0.25201 -0.24950 -0.24471 -0.24045 -0.23656 -0.23110 -0.23007 -0.22723 -0.21614 -0.20805 -0.20067</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.06564 -0.05465 -0.04888 -0.03869 -0.03589 -0.02740 -0.02084 -0.01523 0.00977 0.02315 0.03425 0.06811 0.07707 0.07732 0.08946 0.09133 0.09541 0.09870 0.10195 0.10315 0.11025 0.11449 0.12345 0.12647 0.13055 0.13306 0.13585 0.13880 0.14266 0.14376 0.14540 0.15492 0.15614 0.16050 0.16098 0.16745 0.17424 0.17935 0.18028 0.18173 0.19135 0.19574 0.19749 0.20642 0.20796 0.20977 0.21494 0.22192 0.22833 0.23030 0.23430 0.24341 0.24766 0.25446 0.26643 0.27093 0.27263 0.27837 0.28100 0.28438 0.28958 0.29171 0.29294 0.29718 0.29959 0.30548 0.31020 0.31555 0.31952 0.32370 0.33492 0.33659 0.34288 0.34623 0.35104 0.35612 0.35637 0.35754 0.36240 0.37017 0.37099 0.37506 0.38042 0.38215 0.38591 0.38911 0.39142 0.39658 0.39975 0.40442 0.40853 0.40917 0.41559 0.41771 0.42598 0.42912 0.43160 0.43374 0.44549 0.45035 0.45664 0.45776 0.47113 0.47454 0.47861 0.48296 0.48956 0.49883 0.50556 0.50988 0.51569 0.51997 0.53243 0.53834 0.55758 0.57103 0.57575 0.58590 0.59155 0.59761 0.60934 0.61183 0.61317 0.62292 0.63163 0.64030 0.64889 0.65067 0.65363 0.65750 0.66179 0.66993 0.67449 0.68395 0.68971 0.70631 0.70747 0.72867 0.73028 0.73111 0.74285 0.75232 0.76052 0.77471 0.78825 0.80763 0.82082 0.83657 0.84043 0.85371 0.86776 0.87200 0.88638 0.89907 0.90469 0.90850 0.91572 0.91689 0.93060 0.93631 0.94097 0.94715 0.95028 0.97456 0.97975 0.99046 1.00815 1.01715 1.02869 1.04055 1.05231 1.06092 1.06815 1.07068 1.07817 1.08230 1.10799 1.11502 1.11894 1.13007 1.14045 1.14432 1.15281 1.18083 1.18481 1.19186 1.19877 1.23198 1.25270 1.25771 1.26489 1.28499 1.30808 1.31543 1.34250 1.36209 1.43949 1.49261 1.51146 1.53592 1.55263 1.64264 1.68183 1.72546 1.73980 1.84140 5.16614 5.20369 5.31806 7.47971 22.27758 22.32322 22.37867 22.45512 22.48707 22.48737 22.53259 22.53982 22.56001 22.56342 22.56936 22.59745 22.63764 22.64207 22.64484 22.64979 22.66045 22.67965 22.68641 22.69795 22.79414 22.80806 31.49102 31.52117 41.45657 41.51834 41.54154 41.56618 41.60148 191.73510</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc: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"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.9058 3.4535 -6.3291</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="O"
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                                 y3="2.054889"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a14"
                                 x3="-4.901223"
                                 y3="-0.616431"
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                              <property dictRef="g:atomicType">
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                              </property>
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                                 y3="-1.013098"
                                 z3="-0.523403">
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                                 y3="-0.148923"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a18"
                                 x3="2.382238"
                                 y3="-0.925828"
                                 z3="0.130142">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.306354"
                                 y3="-2.415825"
                                 z3="-0.165556">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="1.771474"
                                 y3="-3.312157"
                                 z3="0.789502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="2.758067"
                                 y3="-2.906556"
                                 z3="-1.41637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="4.153017"
                                 y3="0.793231"
                                 z3="0.287818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="1.682685"
                                 y3="-4.692644"
                                 z3="0.498408">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="2.674682"
                                 y3="-4.285573"
                                 z3="-1.702376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.134483"
                                 y3="-5.181457"
                                 z3="-0.748417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.290422"
                                 y3="1.758618"
                                 z3="0.860859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="5.522221"
                                 y3="1.085582"
                                 z3="0.079621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.81489"
                                 y3="3.02129"
                                 z3="1.224531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="6.028659"
                                 y3="2.347484"
                                 z3="0.447038">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="5.17894"
                                 y3="3.323653"
                                 z3="1.024018">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-2.630031"
                                 y3="-0.340426"
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                                 y3="1.663318"
                                 z3="1.159675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.494724"
                                 y3="1.037545"
                                 z3="-1.946595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.842902"
                                 y3="-0.067178"
                                 z3="2.120702">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.140799"
                                 y3="-0.253603"
                                 z3="2.648969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.084031"
                                 y3="-1.686861"
                                 z3="2.135148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.149452"
                                 y3="-0.851693"
                                 z3="-1.570404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.464544"
                                 y3="-0.572985"
                                 z3="-0.386925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.535379"
                                 y3="-2.099197"
                                 z3="-0.351322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.069446"
                                 y3="-0.317855"
                                 z3="0.680388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.103078"
                                 y3="-0.73538"
                                 z3="1.189182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.109508"
                                 y3="2.574461"
                                 z3="0.064664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.438142"
                                 y3="-2.938814"
                                 z3="1.766243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.171567"
                                 y3="-2.204156"
                                 z3="-2.147264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.27115"
                                 y3="-5.382852"
                                 z3="1.243048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.028611"
                                 y3="-4.663238"
                                 z3="-2.668012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.070171"
                                 y3="-6.251792"
                                 z3="-0.974194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.224032"
                                 y3="1.565349"
                                 z3="1.011678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.161042"
                                 y3="0.318079"
                                 z3="-0.367839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.142992"
                                 y3="3.769697"
                                 z3="1.65915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.088846"
                                 y3="2.569932"
                                 z3="0.282415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.575081"
                                 y3="4.304571"
                                 z3="1.306541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3107999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2064444 0.0808228 0.0632575</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= 332 332 332 332 332 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 133050 LenC2= 20558 LenP2D= 61070.</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= 9.48D-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= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52.</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">-1732.79982076283</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.60714722334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.192673539497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.17783483767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.570687614330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.14602781597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031807021693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.33170955786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185681741890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39588722826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064177670398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39656598374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678755483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39698531033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419326590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701390232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028591983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39700380783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010094484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39700909042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005282587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39700659660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002493824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701478182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008185224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701503817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701504762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701504784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701504806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.39701504794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000119</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">-1733.39701505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.728115731389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.028848714956e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.714347958156e+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=      394590 IEndB=      394590 NGot=   939524096 MDV=   939270403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270403 LenY=   939146058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.34967959e+00 -1.08091994e+00 8.23386819e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025625786 -0.026040398 -0.011342675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159245 0.025571566 0.052178807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014692683 -0.023958477 0.015498754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012403101 0.033012025 -0.012601681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003451915 0.005896368 -0.043480054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501712 -0.022874086 -0.021226550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024457958 -0.005396329 -0.003671488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002142688 0.006369778 -0.006477861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005178646 0.000292687 -0.012390451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015571709 -0.013530993 -0.001001782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632055 0.014257918 -0.000109307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038242123 0.010750580 -0.001579587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020526435 -0.014180934 -0.021502372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125413 -0.004351474 0.003852052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006722538 0.004516732 -0.001874245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004838867 -0.009058870 -0.000385254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012685983 0.010273045 0.032019806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007386698 -0.011102804 0.015555459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007169076 0.024614883 -0.003821126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008631194 -0.003248095 0.010955843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006047084 -0.010851992 -0.017227613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269024 0.009255604 0.002490360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008109636 -0.003071256 0.009852361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766716 -0.007218651 -0.006382547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003385819 -0.012935202 0.001199434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003688500 -0.000961518 0.017981289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359633 0.003261154 -0.018288127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628108 0.000846698 0.009220387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235274 0.004818566 -0.005870643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008514870 0.012289890 0.003576436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103137 -0.004310956 -0.005782992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041168 -0.006827121 0.006614653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005630352 -0.000103099 -0.006661809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006007157 0.002885674 0.000789915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004701492 -0.000048989 0.003743163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618583 -0.003440099 -0.004063196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002405060 0.004707898 -0.003610516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007043433 0.000552157 0.003623504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003963749 -0.003115189 -0.000395598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002765800 0.002370889 0.004462947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665104 0.004896487 0.007589629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009976810 0.006197269 0.000757647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124904 0.005588859 0.005150346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003551463 0.006508183 -0.001209559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555343 -0.002238153 0.005348357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096725 -0.004204275 -0.004436349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735005 -0.006589724 0.000912884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647721 -0.006006576 0.002908043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004206636 -0.003441645 -0.004019804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919011 0.000339988 0.006211629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511944 0.003827519 -0.004815425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692117 0.005204491 0.001734903</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052178807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011460834</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">-1733.44290560547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294264866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037043191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294147846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001170200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294304322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001564763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294308210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294311240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294311306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294311316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44294311320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1733.44294311</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">1.725988411971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.006479776630e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.603650674652e+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=      394590 IEndB=      394590 NGot=   939524096 MDV=   939270403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270403 LenY=   939146058</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-88.103519 -18.836104 -18.792990 -18.792953 -18.777968 -18.753810 -14.059792 -14.052401 -10.062957 -10.027072 -10.018805 -9.992615 -9.990748 -9.988780 -9.983438 -9.978374 -9.960202 -9.926636 -9.917120 -9.915442 -9.914215 -9.913767 -9.913411 -9.911471 -9.908470 -9.902717 -9.902175 -9.901995 -9.897394 -9.895863 -7.704279 -5.727113 -5.723765 -5.713230 -1.042175 -0.989622 -0.979812 -0.963928 -0.959734 -0.926033 -0.869756 -0.791267 -0.787917 -0.768412 -0.743748 -0.722246 -0.685400 -0.681670 -0.673975 -0.669980 -0.665671 -0.650906 -0.635817 -0.597992 -0.589720 -0.564835 -0.556826 -0.552869 -0.544724 -0.536567 -0.527484 -0.509754 -0.487685 -0.483832 -0.475095 -0.469860 -0.463315 -0.452447 -0.441131 -0.437325 -0.434411 -0.430157 -0.425727 -0.415003 -0.405569 -0.402432 -0.398462 -0.395755 -0.393153 -0.386101 -0.379843 -0.379465 -0.374255 -0.369658 -0.368751 -0.367917 -0.358884 -0.353667 -0.349240 -0.342777 -0.333554 -0.332802 -0.329266 -0.327519 -0.321063 -0.315376 -0.307897 -0.307087 -0.303854 -0.300606 -0.281760 -0.277572 -0.259592 -0.258731 -0.242474 -0.239222 -0.232324 -0.230126 -0.222026 -0.221228 -0.217808 -0.191146 -0.083594 -0.065895 -0.061780 -0.045842 -0.042652 -0.034322 -0.027832 -0.020987 -0.012469 0.014520 0.042644 0.051682 0.057179 0.060487 0.078740 0.083939 0.087825 0.094716 0.096899 0.101390 0.102210 0.107294 0.110134 0.115293 0.120045 0.124850 0.127430 0.129996 0.132281 0.137639 0.139362 0.140977 0.146786 0.149013 0.153169 0.156459 0.163357 0.164591 0.166009 0.167943 0.171080 0.176643 0.187367 0.195940 0.200029 0.204659 0.212466 0.217134 0.222556 0.226952 0.232083 0.233599 0.241844 0.244711 0.249597 0.252654 0.262421 0.266668 0.271247 0.276906 0.280322 0.282688 0.285380 0.288458 0.292698 0.295685 0.301829 0.307400 0.317149 0.319674 0.323084 0.328616 0.333550 0.339372 0.341851 0.344959 0.345425 0.350881 0.353945 0.362367 0.365179 0.366095 0.369941 0.371912 0.377466 0.382415 0.387745 0.389749 0.393659 0.396309 0.403244 0.405701 0.408913 0.414072 0.415683 0.422450 0.422873 0.426248 0.434019 0.439362 0.445849 0.454084 0.456352 0.459450 0.465239 0.468802 0.474144 0.481421 0.488979 0.494692 0.500807 0.513819 0.522382 0.529745 0.535494 0.543564 0.548961 0.562022 0.575225 0.583450 0.590153 0.597208 0.603818 0.608116 0.612910 0.621066 0.624197 0.629816 0.638015 0.645839 0.647539 0.657916 0.667022 0.675955 0.686909 0.694576 0.708614 0.712680 0.719743 0.733629 0.747741 0.756688 0.767736 0.770529 0.791835 0.802794 0.817025 0.822300 0.841343 0.844819 0.849928 0.868477 0.881017 0.890092 0.894975 0.903196 0.906625 0.911392 0.916429 0.930234 0.933382 0.945929 0.951916 0.959128 0.969724 0.990955 0.996473 1.009585 1.019006 1.030074 1.036090 1.041390 1.057038 1.059529 1.067872 1.077840 1.088150 1.102063 1.110065 1.118526 1.123708 1.139707 1.143783 1.160885 1.173864 1.175159 1.198218 1.217953 1.224669 1.235718 1.266234 1.282865 1.308358 1.330427 1.333869 1.344339 1.397340 1.488126 1.492388 1.507196 1.567792 1.634079 1.656929 1.710057 1.741324 1.872174 5.139725 5.162346 5.253321 7.431098 22.279642 22.334653 22.365883 22.430168 22.470675 22.475357 22.521816 22.534464 22.542505 22.552000 22.560878 22.580761 22.618653 22.622061 22.626270 22.636685 22.637915 22.664553 22.679005 22.683127 22.774395 22.778766 31.483140 31.499487 41.444739 41.512457 41.518208 41.556760 41.593832 191.673229</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.725988411971D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18669.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 11:12:21 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        x3="-5.08403052"
                        y3="-1.68686069"
                        z3="2.13514758"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.14945194"
                        y3="-0.85169258"
                        z3="-1.57040422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.46454364"
                        y3="-0.57298528"
                        z3="-0.38692516"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.53537852"
                        y3="-2.09919667"
                        z3="-0.351322"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.06944593"
                        y3="-0.31785519"
                        z3="0.68038758"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.10307798"
                        y3="-0.73537951"
                        z3="1.18918157"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.10950812"
                        y3="2.5744613"
                        z3="0.06466374"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.43814245"
                        y3="-2.93881403"
                        z3="1.76624257"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.1715668"
                        y3="-2.20415551"
                        z3="-2.1472641"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.2711499"
                        y3="-5.38285245"
                        z3="1.24304779"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.02861083"
                        y3="-4.663238"
                        z3="-2.66801211"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.07017061"
                        y3="-6.2517922"
                        z3="-0.97419429"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.22403227"
                        y3="1.56534932"
                        z3="1.01167816"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.1610421"
                        y3="0.31807917"
                        z3="-0.36783937"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.14299241"
                        y3="3.76969688"
                        z3="1.6591504"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.08884575"
                        y3="2.56993242"
                        z3="0.28241509"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.57508059"
                        y3="4.30457087"
                        z3="1.30654148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3107999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22N2O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.73578"
                        y3="-1.2861"
                        z3="0.21492"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.44213"
                        y3="2.80301"
                        z3="0.50748"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.32549"
                        y3="2.13951"
                        z3="0.4979"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.52642"
                        y3="2.05489"
                        z3="-1.68762"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.71828"
                        y3="0.23527"
                        z3="-1.96383"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.76537"
                        y3="-0.5089"
                        z3="-0.1022"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.94693"
                        y3="1.24728"
                        z3="-0.60654"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.14425"
                        y3="0.04404"
                        z3="-0.25284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31446"
                        y3="0.00447"
                        z3="-1.12033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.45749"
                        y3="-0.39796"
                        z3="0.47902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1654"
                        y3="1.14944"
                        z3="0.19535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.90936"
                        y3="0.70605"
                        z3="-0.97871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.70801"
                        y3="1.83365"
                        z3="-0.22042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.90122"
                        y3="-0.61643"
                        z3="1.93583"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.45798"
                        y3="-1.0131"
                        z3="-0.5234"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.36555"
                        y3="1.82256"
                        z3="-0.47667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.40842"
                        y3="-0.14892"
                        z3="-0.80558"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.38224"
                        y3="-0.92583"
                        z3="0.13014"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.30635"
                        y3="-2.41583"
                        z3="-0.16556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.77147"
                        y3="-3.31216"
                        z3="0.7895"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.75807"
                        y3="-2.90656"
                        z3="-1.41637"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.15302"
                        y3="0.79323"
                        z3="0.28782"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.68269"
                        y3="-4.69264"
                        z3="0.49841"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.67468"
                        y3="-4.28557"
                        z3="-1.70238"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.13448"
                        y3="-5.18146"
                        z3="-0.74842"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.29042"
                        y3="1.75862"
                        z3="0.86086"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.52222"
                        y3="1.08558"
                        z3="0.07962"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.81489"
                        y3="3.02129"
                        z3="1.22453"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.02866"
                        y3="2.34748"
                        z3="0.44704"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.17894"
                        y3="3.32365"
                        z3="1.02402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.63003"
                        y3="-0.34043"
                        z3="-2.11333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.99312"
                        y3="1.66332"
                        z3="1.15968"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.49472"
                        y3="1.03754"
                        z3="-1.9466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8429"
                        y3="-0.06718"
                        z3="2.1207"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.1408"
                        y3="-0.2536"
                        z3="2.64897"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.08403"
                        y3="-1.68686"
                        z3="2.13515"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.14945"
                        y3="-0.85169"
                        z3="-1.5704"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.46454"
                        y3="-0.57299"
                        z3="-0.38693"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.53538"
                        y3="-2.0992"
                        z3="-0.35132"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.06945"
                        y3="-0.31786"
                        z3="0.68039"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.10308"
                        y3="-0.73538"
                        z3="1.18918"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.10951"
                        y3="2.57446"
                        z3="0.06466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.43814"
                        y3="-2.93881"
                        z3="1.76624"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.17157"
                        y3="-2.20416"
                        z3="-2.14726"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.27115"
                        y3="-5.38285"
                        z3="1.24305"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.02861"
                        y3="-4.66324"
                        z3="-2.66801"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.07017"
                        y3="-6.25179"
                        z3="-0.97419"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.22403"
                        y3="1.56535"
                        z3="1.01168"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.16104"
                        y3="0.31808"
                        z3="-0.36784"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.14299"
                        y3="3.7697"
                        z3="1.65915"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.08885"
                        y3="2.56993"
                        z3="0.28242"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.57508"
                        y3="4.30457"
                        z3="1.30654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3107999999997</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/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/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-28683.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=000071107-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000071107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000363 0.000059 0.072915 0.023904</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.521467e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3001.7157184980</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C22H22N2O5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.414114"
                                 y3="1.423214"
                                 z3="0.496595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.554024"
                                 y3="-2.782856"
                                 z3="0.274832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.341133"
                                 y3="-1.622279"
                                 z3="0.430459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.548454"
                                 y3="-1.357086"
                                 z3="-1.742908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.845413"
                                 y3="-0.275459"
                                 z3="-1.926445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.968365"
                                 y3="0.022788"
                                 z3="-0.02535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.893282"
                                 y3="-0.956838"
                                 z3="-0.618373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.308556"
                                 y3="-0.130916"
                                 z3="-0.177508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.136794"
                                 y3="0.266952"
                                 z3="-0.990725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.217975"
                                 y3="0.692265"
                                 z3="0.682665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.090824"
                                 y3="-0.831334"
                                 z3="0.210725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.812135"
                                 y3="-0.587948"
                                 z3="-0.958787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.720619"
                                 y3="-1.710375"
                                 z3="-0.32702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.629166"
                                 y3="0.77769"
                                 z3="2.162715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.153564"
                                 y3="1.524079"
                                 z3="-0.221203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.358151"
                                 y3="-1.290707"
                                 z3="-0.515861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.583217"
                                 y3="-0.004156"
                                 z3="-0.725279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.637623"
                                 y3="0.549183"
                                 z3="0.279473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.716606"
                                 y3="2.063808"
                                 z3="0.165631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.283209"
                                 y3="2.888536"
                                 z3="1.230353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.210972"
                                 y3="2.652839"
                                 z3="-1.025185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.219554"
                                 y3="-1.349955"
                                 z3="0.199137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.337921"
                                 y3="4.29582"
                                 z3="1.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.27093"
                                 y3="4.057499"
                                 z3="-1.142559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.83219"
                                 y3="4.882467"
                                 z3="-0.078887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.263531"
                                 y3="-2.283242"
                                 z3="0.667554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.549597"
                                 y3="-1.754832"
                                 z3="-0.066559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.654789"
                                 y3="-3.627979"
                                 z3="0.868208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.923024"
                                 y3="-3.097401"
                                 z3="0.13822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.978697"
                                 y3="-4.043138"
                                 z3="0.609031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.419468"
                                 y3="0.760081"
                                 z3="-1.929613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.968473"
                                 y3="-1.47303"
                                 z3="1.103433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.439278"
                                 y3="-0.841052"
                                 z3="-1.966525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.622221"
                                 y3="0.310333"
                                 z3="2.297011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.907352"
                                 y3="0.254738"
                                 z3="2.813835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.697965"
                                 y3="1.829291"
                                 z3="2.491906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.868828"
                                 y3="1.459422"
                                 z3="-1.28525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.19997"
                                 y3="1.177026"
                                 z3="-0.120741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.116033"
                                 y3="2.583557"
                                 z3="0.080978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.138543"
                                 y3="0.135641"
                                 z3="0.795939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.345331"
                                 y3="0.261975"
                                 z3="1.312838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.1685"
                                 y3="-1.91836"
                                 z3="-0.037895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.917495"
                                 y3="2.436302"
                                 z3="2.161082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.545064"
                                 y3="2.005016"
                                 z3="-1.842046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.004575"
                                 y3="4.929741"
                                 z3="1.937212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.657634"
                                 y3="4.51053"
                                 z3="-2.062108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.879114"
                                 y3="5.973121"
                                 z3="-0.173758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.223982"
                                 y3="-2.000525"
                                 z3="0.859118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.262994"
                                 y3="-1.008982"
                                 z3="-0.430076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.910432"
                                 y3="-4.350009"
                                 z3="1.221844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.953282"
                                 y3="-3.406616"
                                 z3="-0.07043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.271416"
                                 y3="-5.086643"
                                 z3="0.76511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3107999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2064444 0.0808228 0.0632574</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= 26106 NPrTT= 133050 LenC2= 20558 LenP2D= 61070.</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= 9.48D-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= 334 335 335 335 335 MxSgAt= 52 MxSgA2= 52.</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">-1732.85357416418</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.49894514608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.354629018099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.20956094502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.710615798945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.20505280748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004508137547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.34696027988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141907472403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44153766208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094577382204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44237383172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000836169636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44291244498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000538613260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44299909503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086650052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44301695634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017861306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293818025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078776093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293759191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000588334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293884765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001255739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293902686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293916424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293916860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293916892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293916893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.44293916896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1733.44293917</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">1.725988391985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.006479807079e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.603651021135e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1952364442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      395874 IEndB=      395874 NGot=  4160749568 MDV=  2230378439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2230378439 LenY=  2230254094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 4160748692 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1951984119.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 5.38D+02 9.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.79D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 7.46D-01 6.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.63D-04 9.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 6.51D-08 2.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 7.30D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 2.38D-15 4.44D-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 767 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 281.99 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">321.562 10.877 316.845 31.092 -4.833 207.560</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">501.335 7.339 572.851 89.975 -18.377 448.240</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">PT6363.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 21:40:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-88.10346 -18.83610 -18.79299 -18.79295 -18.77799 -18.75381 -14.05980 -14.05239 -10.06296 -10.02709 -10.01882 -9.99261 -9.99075 -9.98878 -9.98343 -9.97838 -9.96021 -9.92663 -9.91712 -9.91544 -9.91421 -9.91376 -9.91341 -9.91147 -9.90847 -9.90272 -9.90218 -9.90200 -9.89740 -9.89587 -7.70423 -5.72707 -5.72372 -5.71318 -1.04218 -0.98964 -0.97981 -0.96393 -0.95973 -0.92604 -0.86976 -0.79127 -0.78792 -0.76842 -0.74375 -0.72224 -0.68540 -0.68167 -0.67398 -0.66998 -0.66567 -0.65090 -0.63582 -0.59799 -0.58971 -0.56484 -0.55682 -0.55287 -0.54473 -0.53657 -0.52748 -0.50976 -0.48769 -0.48383 -0.47510 -0.46986 -0.46331 -0.45245 -0.44113 -0.43733 -0.43441 -0.43016 -0.42573 -0.41500 -0.40557 -0.40243 -0.39846 -0.39576 -0.39315 -0.38610 -0.37984 -0.37946 -0.37426 -0.36966 -0.36875 -0.36792 -0.35889 -0.35367 -0.34925 -0.34278 -0.33356 -0.33280 -0.32926 -0.32751 -0.32106 -0.31538 -0.30789 -0.30708 -0.30386 -0.30061 -0.28176 -0.27757 -0.25959 -0.25873 -0.24248 -0.23922 -0.23232 -0.23012 -0.22199 -0.22122 -0.21780 -0.19114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.08359 -0.06591 -0.06179 -0.04585 -0.04265 -0.03433 -0.02783 -0.02099 -0.01247 0.01452 0.04264 0.05171 0.05718 0.06049 0.07874 0.08396 0.08782 0.09472 0.09691 0.10139 0.10221 0.10729 0.11013 0.11530 0.12005 0.12484 0.12743 0.13000 0.13228 0.13764 0.13937 0.14097 0.14678 0.14902 0.15319 0.15646 0.16336 0.16459 0.16601 0.16796 0.17109 0.17666 0.18737 0.19594 0.20002 0.20466 0.21247 0.21713 0.22256 0.22695 0.23207 0.23364 0.24183 0.24470 0.24958 0.25255 0.26242 0.26667 0.27125 0.27692 0.28032 0.28270 0.28538 0.28845 0.29266 0.29570 0.30184 0.30742 0.31716 0.31965 0.32309 0.32863 0.33358 0.33938 0.34185 0.34495 0.34544 0.35091 0.35391 0.36237 0.36516 0.36608 0.36992 0.37191 0.37746 0.38244 0.38773 0.38973 0.39369 0.39629 0.40325 0.40564 0.40888 0.41408 0.41566 0.42242 0.42286 0.42620 0.43402 0.43932 0.44586 0.45409 0.45632 0.45945 0.46525 0.46880 0.47409 0.48138 0.48897 0.49468 0.50082 0.51381 0.52237 0.52972 0.53550 0.54357 0.54896 0.56205 0.57522 0.58342 0.59020 0.59721 0.60384 0.60811 0.61292 0.62109 0.62420 0.62981 0.63803 0.64585 0.64755 0.65794 0.66708 0.67597 0.68693 0.69451 0.70863 0.71268 0.71977 0.73364 0.74775 0.75668 0.76774 0.77052 0.79184 0.80281 0.81696 0.82231 0.84132 0.84487 0.84995 0.86847 0.88102 0.89010 0.89498 0.90321 0.90663 0.91140 0.91643 0.93023 0.93339 0.94593 0.95192 0.95914 0.96971 0.99096 0.99649 1.00959 1.01904 1.03009 1.03610 1.04142 1.05705 1.05953 1.06791 1.07786 1.08816 1.10205 1.11007 1.11853 1.12371 1.13971 1.14378 1.16090 1.17392 1.17516 1.19822 1.21797 1.22475 1.23573 1.26624 1.28283 1.30835 1.33044 1.33388 1.34432 1.39731 1.48810 1.49237 1.50718 1.56778 1.63411 1.65692 1.71005 1.74134 1.87218 5.13978 5.16242 5.25334 7.43114 22.27964 22.33465 22.36588 22.43015 22.47067 22.47536 22.52182 22.53446 22.54250 22.55201 22.56087 22.58076 22.61866 22.62206 22.62627 22.63668 22.63791 22.66456 22.67900 22.68313 22.77440 22.77876 31.48314 31.49948 41.44474 41.51243 41.51821 41.55676 41.59384 191.67328</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.186995 -0.167502 -0.415012 -0.194738 -0.221929 -0.273568 -0.108554 -0.365671 -0.462016 -0.143363 -0.088001 -0.170325 0.106707 -0.689889 -0.653607 0.153743 0.214624 -0.342900 0.490637 -0.460378 -0.359620 0.398376 -0.224370 -0.223570 -0.236224 -0.319350 -0.395408 -0.241336 -0.195497 -0.257351 0.316575 0.291594 0.314387 0.245378 0.237778 0.230602 0.253854 0.224350 0.241822 0.318028 0.224547 0.388595 0.226910 0.276642 0.227802 0.229176 0.230384 0.245765 0.251568 0.229122 0.226721 0.227497</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.186995 -0.167502 -0.026417 -0.194738 -0.221929 -0.273568 -0.108554 -0.047642 -0.145441 -0.143363 0.203593 0.144062 0.106707 0.023869 0.066419 0.153743 0.214624 -0.118353 0.490637 -0.233468 -0.082977 0.398376 0.003432 0.005606 -0.005840 -0.073584 -0.143840 -0.012214 0.031223 -0.029854</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06165650e+00 1.40140899e+00 1.36946835e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21561525e+02 1.08774282e+01 3.16845414e+02 3.10915945e+01 -4.83258460e+00 2.07560027e+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">-4.8768 -0.0020 -0.0019 -0.0017 1.6952 7.7224 12.1867 15.5762 22.5390</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">11.8681 15.4596 22.4994 26.3438 41.5561 46.8778 48.6110 50.8815 60.6221 61.4569 98.0058 103.9532 126.7982 133.1577 156.2274 181.4378 199.7557 207.7757 223.1218 232.4426 247.6320 258.0047 272.6577 286.8521 291.5794 294.6957 302.8709 340.8627 357.5893 365.1009 401.9999 410.4012 427.4223 463.4384 473.7822 494.7637 501.5638 520.2068 521.2041 528.0785 572.5084 583.6205 604.6329 612.5966 614.4710 619.6245 626.1650 647.7548 682.2558 691.3928 694.1729 701.9298 709.5677 722.7420 756.7026 762.7188 782.5804 804.7221 820.8020 829.2016 841.6258 853.4594 861.3824 890.3581 898.3839 909.5506 929.6272 939.1250 943.2013 962.3379 962.5729 977.9459 981.1524 984.0629 990.2682 992.3030 997.2250 1000.9590 1007.1018 1024.8400 1026.8685 1032.1682 1062.8085 1083.1239 1086.8540 1123.9080 1129.7136 1156.7499 1166.6385 1167.9368 1173.5527 1180.9477 1187.5380 1191.7246 1195.7584 1204.6707 1205.1905 1219.3711 1227.0955 1247.3592 1263.4238 1276.2161 1282.3617 1312.5005 1315.6357 1324.5656 1336.0716 1359.8660 1384.1662 1386.7343 1388.8810 1402.8078 1442.0781 1444.2608 1458.4060 1463.2346 1475.2187 1477.7825 1479.2797 1480.2753 1483.6536 1592.9374 1596.5364 1611.1062 1612.9269 1636.9872 1681.8650 1732.1326 2950.6849 2982.7550 2986.9556 3023.6955 3053.1456 3078.1391 3084.5942 3094.4551 3106.0875 3107.4960 3114.8587 3129.7054 3130.1509 3138.4967 3143.8362 3153.9732 3158.0286 3163.6149 3169.4577 3173.4035 3514.1561 3521.0002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.0597 5.7198 4.5795 5.6497 5.6309 5.6014 4.6209 6.0418 7.4323 6.4958 7.8169 7.9840 6.9889 7.3384 5.9400 5.2800 4.2156 5.1806 3.6386 2.2821 1.5357 3.8118 5.5181 2.9564 2.7892 1.6778 7.2756 3.9716 5.7032 3.5267 2.8106 2.9058 5.2201 4.6791 4.3774 5.7098 2.9582 4.3270 6.8483 4.4544 2.6907 2.7432 3.7043 4.7963 4.6270 2.3311 1.9513 4.1825 3.8262 2.4060 3.3461 2.0627 5.4287 3.2133 1.6645 4.1617 3.8872 4.4954 1.3376 3.9345 5.2684 1.2529 4.3104 1.5667 3.6394 3.3799 1.6775 2.0656 1.7378 1.5221 2.8276 1.4012 2.6365 1.7863 5.8720 4.1811 1.9601 2.2660 1.4873 2.1336 2.1752 2.9644 2.8137 1.5788 1.5566 1.8230 2.3584 1.6169 1.0975 2.0190 1.0575 1.2474 1.1589 1.8027 2.3033 2.1348 2.0276 1.4174 2.1118 1.7398 1.8847 2.7337 1.6652 1.5712 1.4105 1.4422 1.2859 1.5193 1.1943 8.7399 7.0507 1.1921 2.2202 2.2977 1.0496 1.0466 2.0451 1.0491 1.4247 1.3482 2.2071 6.3620 6.2305 6.4347 6.0717 7.3045 9.1145 12.7149 1.0838 1.0379 1.0361 1.0843 1.0840 1.0968 1.0989 1.1008 1.0935 1.0979 1.0881 1.0846 1.0869 1.0888 1.0921 1.0925 1.0963 1.0960 1.1004 1.1005 1.0642 1.0774</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0005 0.0008 0.0014 0.0023 0.0057 0.0073 0.0064 0.0092 0.0161 0.0145 0.0442 0.0508 0.0662 0.0767 0.0854 0.1024 0.0991 0.1318 0.1067 0.0726 0.0555 0.1495 0.2417 0.1433 0.1397 0.0858 0.3932 0.2719 0.4297 0.2770 0.2676 0.2884 0.5619 0.5921 0.5789 0.8235 0.4385 0.6899 1.0961 0.7319 0.5196 0.5505 0.7979 1.0605 1.0293 0.5273 0.4508 1.0340 1.0493 0.6776 0.9500 0.5988 1.6104 0.9889 0.5615 1.4264 1.4026 1.7152 0.5310 1.5939 2.1987 0.5377 1.8844 0.7318 1.7306 1.6474 0.8541 1.0734 0.9109 0.8305 1.5436 0.7895 1.4954 1.0192 3.3927 2.4256 1.1485 1.3377 0.8888 1.3203 1.3514 1.8607 1.8726 1.0913 1.0833 1.3568 1.7734 1.2747 0.8801 1.6226 0.8581 1.0250 0.9630 1.5084 1.9403 1.8253 1.7352 1.2417 1.8735 1.5949 1.7725 2.6233 1.6134 1.5947 1.4384 1.4909 1.3525 1.6554 1.3481 9.9025 8.0134 1.3822 2.7203 2.8239 1.3153 1.3203 2.6223 1.3499 1.8368 1.7406 2.8624 9.5113 9.3568 9.8407 9.3066 11.5326 15.1903 22.4764 5.5597 5.4403 5.4463 5.8409 5.9534 6.1229 6.1604 6.2103 6.2156 6.2465 6.2200 6.2595 6.2741 6.3190 6.3597 6.4030 6.4418 6.4629 6.5128 6.5297 7.7435 7.8697</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.2843 0.2697 0.1225 0.9614 0.8333 0.4307 0.1344 0.4229 0.9662 1.4432 4.8962 3.6382 7.7356 1.0483 0.7125 3.9631 2.3733 5.4483 0.5747 1.3714 0.1004 0.1887 3.2759 0.9342 0.3157 0.4062 1.7980 0.0101 15.7956 12.9305 0.6517 0.1241 5.8938 3.1328 6.1410 11.9189 9.0518 56.2652 12.7835 5.7981 34.8320 39.1710 51.7522 8.5073 19.7562 3.3007 85.3598 5.4116 35.0422 29.8551 25.8155 44.3256 6.4910 71.3133 87.9695 8.1874 4.3596 28.5573 0.5307 3.3214 25.0281 0.0353 7.2813 8.3489 12.7072 23.6652 17.3352 0.1960 2.8144 3.3094 18.5724 0.1469 5.4995 5.4025 5.4312 17.4124 15.4468 18.0146 11.5567 37.3807 5.4499 164.7685 233.2259 14.9937 5.0484 89.7540 3.9098 11.8862 13.8195 12.7526 0.0538 65.1028 15.7438 73.5785 43.6694 118.9248 65.3772 12.5690 45.0050 7.7359 27.1556 195.8357 27.1386 2.4475 1.6581 34.8471 2.7962 23.1266 28.0705 5.0545 7.1226 16.7919 11.7022 1.8598 0.4826 7.6126 199.3821 15.9427 84.6794 138.1666 69.3665 32.5738 2.2164 57.4873 6.2791 137.0159 202.6161 371.1006 28.0388 17.8245 18.4964 5.1894 30.0277 10.8117 17.3160 14.4121 7.8728 16.6764 9.5353 2.5994 1.3534 8.4883 25.4757 37.7787 21.9648 17.9071 14.2136 8.5394 36.7181 27.5375</array>
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                        y3="-0.39796"
                        z3="0.479022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.165399"
                        y3="1.149444"
                        z3="0.195349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.909359"
                        y3="0.706052"
                        z3="-0.978706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.70801"
                        y3="1.833646"
                        z3="-0.220416"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.901223"
                        y3="-0.616431"
                        z3="1.935832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.457977"
                        y3="-1.013098"
                        z3="-0.523403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.365554"
                        y3="1.822563"
                        z3="-0.476668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.408419"
                        y3="-0.148923"
                        z3="-0.805581"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.382238"
                        y3="-0.925828"
                        z3="0.130142"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.306354"
                        y3="-2.415825"
                        z3="-0.165556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.771474"
                        y3="-3.312157"
                        z3="0.789502"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.758067"
                        y3="-2.906556"
                        z3="-1.41637"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.153017"
                        y3="0.793231"
                        z3="0.287818"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.682685"
                        y3="-4.692644"
                        z3="0.498408"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.674682"
                        y3="-4.285573"
                        z3="-1.702376"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.134483"
                        y3="-5.181457"
                        z3="-0.748417"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.290422"
                        y3="1.758618"
                        z3="0.860859"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.522221"
                        y3="1.085582"
                        z3="0.079621"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.81489"
                        y3="3.02129"
                        z3="1.224531"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.028659"
                        y3="2.347484"
                        z3="0.447038"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.17894"
                        y3="3.323653"
                        z3="1.024018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.630031"
                        y3="-0.340426"
                        z3="-2.113332"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.993117"
                        y3="1.663318"
                        z3="1.159675"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.494724"
                        y3="1.037545"
                        z3="-1.946595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.842902"
                        y3="-0.067178"
                        z3="2.120702"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.140799"
                        y3="-0.253603"
                        z3="2.648969"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.084031"
                        y3="-1.686861"
                        z3="2.135148"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.149452"
                        y3="-0.851693"
                        z3="-1.570404"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.464544"
                        y3="-0.572985"
                        z3="-0.386925"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.535379"
                        y3="-2.099197"
                        z3="-0.351322"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.069446"
                        y3="-0.317855"
                        z3="0.680388"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.103078"
                        y3="-0.73538"
                        z3="1.189182"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.109508"
                        y3="2.574461"
                        z3="0.064664"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.438142"
                        y3="-2.938814"
                        z3="1.766243"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.171567"
                        y3="-2.204156"
                        z3="-2.147264"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.27115"
                        y3="-5.382852"
                        z3="1.243048"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.028611"
                        y3="-4.663238"
                        z3="-2.668012"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.070171"
                        y3="-6.251792"
                        z3="-0.974194"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.224032"
                        y3="1.565349"
                        z3="1.011678"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.161042"
                        y3="0.318079"
                        z3="-0.367839"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.142992"
                        y3="3.769697"
                        z3="1.65915"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.088846"
                        y3="2.569932"
                        z3="0.282415"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.575081"
                        y3="4.304571"
                        z3="1.306541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3107999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20,23,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,25,30,23,24,28,29,20,21,26,27,19,22,12,18,11,17,13,9,16,10,8,7,5,2,3,4,6,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,25.1,26.1,28.1/rA:52SO1OO1O1ONNCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1;s7s10;s8s9;s2s7s12;s10;s10;s3s4s11;s5s8;s6s17;s18;s19;s19;s6;s20;s21;s23s24;s22;s22;s26;s27;s28s29;s9;s11;s12;s14;s14;s14;s15;s15;s15;s8;s18;s3;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
