<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.6064"
                        y3="-0.0175"
                        z3="2.4489"/>
                  <atom elementType="S" id="a2" x3="4.0622" y3="1.2326" z3="1.7044"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6286"
                        y3="0.7348"
                        z3="-1.2253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0711"
                        y3="-2.0729"
                        z3="-1.1171"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.5987"
                        y3="-1.7993"
                        z3="-0.4678"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.0194"
                        y3="1.0883"
                        z3="2.2305"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.2804"
                        y3="2.2158"
                        z3="-1.2386"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.1516"
                        y3="-2.7111"
                        z3="0.2650"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.7410"
                        y3="3.0521"
                        z3="-0.5466"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.5482"
                        y3="-3.6853"
                        z3="0.3550"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.5915"
                        y3="0.3362"
                        z3="-0.0672"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.0567"
                        y3="-0.6230"
                        z3="-0.3205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2593"
                        y3="-1.1319"
                        z3="-0.0727"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2160"
                        y3="0.2598"
                        z3="-0.5056"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0680"
                        y3="0.5214"
                        z3="0.0788"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7465"
                        y3="-0.9685"
                        z3="0.3052"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7212"
                        y3="1.2281"
                        z3="0.2092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.6452"
                        y3="-1.4815"
                        z3="1.1322"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9469"
                        y3="-0.7034"
                        z3="0.8866"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.1252"
                        y3="1.0599"
                        z3="1.0108"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3417"
                        y3="1.5162"
                        z3="0.2471"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.7132"
                        y3="1.6834"
                        z3="-1.1476"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.5359"
                        y3="1.2246"
                        z3="-0.5610"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.9487"
                        y3="0.8445"
                        z3="-0.0929"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.0761"
                        y3="-1.4857"
                        z3="0.2225"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.9570"
                        y3="2.7791"
                        z3="0.8417"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.3676"
                        y3="0.3760"
                        z3="0.2539"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.1787"
                        y3="3.0731"
                        z3="-1.4852"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.9948"
                        y3="1.6897"
                        z3="-0.8267"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.2426"
                        y3="-1.1897"
                        z3="-0.9493"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.3924"
                        y3="-3.1492"
                        z3="-0.3501"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.3592"
                        y3="-3.8969"
                        z3="-1.2174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1754"
                        y3="0.4027"
                        z3="-1.5922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9060"
                        y3="-1.2109"
                        z3="1.3640"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4386"
                        y3="1.3617"
                        z3="1.2606"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.6882"
                        y3="2.2094"
                        z3="-0.2713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.8147"
                        y3="-2.5582"
                        z3="1.2336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.1656"
                        y3="-1.1382"
                        z3="2.0576"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.4302"
                        y3="1.4104"
                        z3="-1.9310"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.0746"
                        y3="-2.9512"
                        z3="-0.7288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.7381"
                        y3="3.1828"
                        z3="0.1887"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4114"
                        y3="2.5726"
                        z3="1.8178"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.2077"
                        y3="3.5603"
                        z3="1.0090"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.2496"
                        y3="0.6413"
                        z3="-0.3393"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.9563"
                        y3="-0.5506"
                        z3="-0.1596"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7009"
                        y3="0.1513"
                        z3="1.2738"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.5027"
                        y3="3.4515"
                        z3="-0.7131"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.6063"
                        y3="3.0434"
                        z3="-2.4187"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.9954"
                        y3="3.7913"
                        z3="-1.6060"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.9484"
                        y3="1.5483"
                        z3="-1.9125"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.0154"
                        y3="1.4575"
                        z3="-0.5040"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.3496"
                        y3="-0.7779"
                        z3="-1.9558"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.1667"
                        y3="-2.2774"
                        z3="-1.0274"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.1182"
                        y3="-0.9438"
                        z3="-0.3424"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.9565"
                        y3="3.3248"
                        z3="-1.0510"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.2039"
                        y3="-3.6234"
                        z3="-2.2640"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.3831"
                        y3="-3.6725"
                        z3="-0.9083"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.1890"
                        y3="-4.9716"
                        z3="-1.1080"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3525999999997</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/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/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-31191.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=000171226.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000171226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 32 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 4 5 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 19 24 15 22 13 40 16 31 20 23 25 29 55 31 14 19 23 24 25 30 14 16 18 17 33 16 17 20 34 35 36 19 37 38 25 21 22 26 27 28 39 24 29 41 42 43 44 45 46 47 48 49 50 51 52 53 54 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">2.0582 1.8293 1.8422 1.4354 1.443 1.4183 0.9713 1.4192 1.3706 1.2246 1.2276 1.2285 1.4139 0.9717 1.2236 1.4457 1.4549 1.3874 1.489 1.4145 1.457 1.533 1.5431 1.5466 1.5254 1.0967 1.5409 1.5265 1.5087 1.0978 1.0969 1.0931 1.5363 1.0947 1.0974 1.5258 1.5071 1.5389 1.5255 1.5338 1.5267 1.0965 1.5361 1.532 1.0952 1.0963 1.0953 1.0955 1.0949 1.0963 1.0938 1.0954 1.0943 1.096 1.0953 1.0927 1.0931 1.0934 1.4987 1.0928 1.0928 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 1 15 13 16 29 14 14 19 24 24 25 4 4 4 14 14 16 11 11 11 13 13 17 3 3 3 16 16 17 5 5 5 13 13 15 14 14 14 15 15 35 13 13 13 19 19 37 1 1 1 11 11 18 6 6 15 20 20 20 22 22 26 3 3 3 21 21 28 7 7 11 2 2 2 12 12 23 8 8 12 21 21 21 41 41 42 21 21 21 44 44 45 22 22 22 47 47 48 9 9 9 24 24 50 12 12 12 52 52 53 5 5 10 31 31 31 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 2 3 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">19 24 22 40 31 55 19 23 23 25 30 30 14 16 18 16 18 18 13 17 33 17 33 33 16 17 20 17 20 20 13 15 34 15 34 34 15 35 36 35 36 36 19 37 38 37 38 38 11 18 25 18 25 25 15 21 21 22 26 27 26 27 27 21 28 39 28 39 39 11 24 24 12 23 29 23 29 29 12 19 19 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 10 32 32 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">100.0095 100.4493 110.0204 108.9934 116.0659 108.2107 113.1693 124.9975 121.6399 119.4825 120.5535 119.5196 110.6844 112.2383 110.2481 105.7732 104.1152 113.3763 104.9118 114.1367 109.1952 104.6819 112.7426 111.0277 111.0209 110.6919 103.5617 104.5361 113.6122 113.5916 112.5415 111.1443 107.988 105.5144 110.66 108.958 102.0144 111.6039 110.2011 111.4428 113.8706 107.7113 104.8618 112.6464 109.3082 112.4439 110.284 107.2931 112.336 111.0297 107.2869 105.054 105.1768 115.9101 124.2634 124.5706 111.1398 99.3515 112.2542 108.2144 115.3437 110.9748 110.1154 106.5202 108.8644 106.8188 116.2499 110.6955 107.3114 124.8766 124.0172 111.0476 110.6276 107.568 107.9988 105.308 114.8969 110.2147 125.3853 122.8102 111.5579 111.1263 110.995 111.9664 107.7388 108.4252 106.3732 110.8589 112.0979 111.0911 107.6312 107.976 106.9844 112.0361 110.2854 111.1335 106.7379 108.1886 108.2833 108.3091 108.2401 108.2509 111.99 112.2208 107.6976 109.3072 111.1819 108.9525 108.4193 110.3709 108.605 125.7906 110.1556 124.0537 109.7367 109.7727 109.3905 110.6484 108.6408 108.6217</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="194">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">19 2 2 2 1 1 1 22 22 22 15 15 15 40 40 40 31 31 31 16 16 55 55 55 19 19 19 23 23 23 14 14 14 23 23 23 14 14 19 19 25 25 25 30 30 30 24 24 30 30 24 24 24 25 25 25 4 4 4 16 16 16 18 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 16 16 16 11 11 11 13 13 13 33 33 33 3 3 3 17 17 17 20 20 20 3 3 3 16 16 16 20 20 20 3 3 16 16 17 17 13 13 13 37 37 37 38 38 38 1 1 11 11 18 18 6 6 6 15 15 15 20 20 20 26 26 26 27 27 27 20 20 20 22 22 22 27 27 27 20 20 20 22 22 22 26 26 26 3 3 3 21 21 21 39 39 39 7 7 7 11 11 11 2 2 2 12 12 12 23 23 23 5 5 5 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">2 19 19 19 24 24 24 15 15 15 22 22 22 13 13 13 16 16 16 31 31 29 29 29 14 14 14 14 14 14 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 30 30 30 30 30 30 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">24 11 18 25 12 23 29 16 17 20 21 28 39 14 16 18 13 15 34 10 32 24 50 51 13 17 33 13 17 33 1 18 25 1 18 25 7 24 7 24 2 23 29 2 23 29 8 19 8 19 52 53 54 52 53 54 11 17 33 11 17 33 11 17 33 5 15 34 5 15 34 5 15 34 19 37 38 19 37 38 19 37 38 15 35 36 15 35 36 15 35 36 5 13 34 5 13 34 5 13 34 14 35 36 14 35 36 14 35 36 6 21 6 21 6 21 1 11 25 1 11 25 1 11 25 8 12 8 12 8 12 22 26 27 22 26 27 3 28 39 3 28 39 3 28 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 12 29 2 12 29 9 50 51 9 50 51 9 50 51 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">-4.1039 -51.7129 -169.0222 63.3929 -52.8429 61.6809 -179.3749 138.9812 -105.3879 16.6981 -30.3445 95.7317 -148.6871 150.8173 -91.2599 36.1645 61.4307 179.5325 -61.0083 0.0084 179.9714 -74.1711 47.4519 163.9206 -14.7009 99.2993 -135.787 160.2966 -85.7032 39.2105 -123.739 -2.925 119.8811 61.0739 -178.112 -55.3059 14.4761 -168.2213 -170.9271 6.3755 62.4582 -53.4808 -174.9467 -109.8563 134.2047 12.7388 -169.274 5.1317 3.1208 177.5265 -61.1948 179.1476 59.4881 126.4935 6.8359 -112.8235 -92.613 146.908 26.1088 145.5832 25.1042 -95.695 25.8369 -94.642 144.5588 0.3391 -121.0297 121.2597 121.1382 -0.2306 -117.9412 -125.398 113.2333 -4.4773 91.0813 -31.5142 -150.6882 -27.6673 -150.2628 90.5632 -142.127 95.2776 -23.8964 -154.3576 -35.2614 84.3665 -40.2214 78.8747 -161.4974 81.708 -159.1959 -39.568 -27.5715 94.6998 -146.4501 -146.9577 -24.6863 94.1638 88.6697 -149.059 -30.2089 -79.6141 161.1759 39.0878 39.9937 -79.2164 158.6955 164.3795 45.1694 -76.9186 -178.4859 3.3026 60.9727 -117.2387 -58.3555 123.433 140.8263 19.1561 -96.442 -96.447 141.8827 26.2846 23.2591 -98.4111 145.9908 101.5956 -72.9783 -138.6146 46.8115 -23.0858 162.3402 161.9887 39.5693 -82.1557 -19.8064 -142.2258 96.0492 29.3371 -92.1492 145.1014 149.5151 28.0288 -94.7205 -84.3909 154.1228 31.3734 171.0998 -69.0231 49.686 58.265 178.1422 -63.1487 -68.2672 51.61 170.3191 -176.8083 -56.5076 63.1294 -68.7882 51.5125 171.1495 60.1593 -179.5399 -59.903 -68.5746 50.1659 170.2619 51.6602 170.4006 -69.5034 176.1624 -65.0972 54.9988 105.5912 -136.3887 -11.9231 -71.7391 46.2811 170.7467 -57.7139 -177.0006 61.7266 178.2881 59.0015 -62.2714 59.5335 -59.7532 178.974 61.3473 -60.4615 -179.5563 -118.689 119.5022 0.4075</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 160078 LenC2= 26222 LenP2D= 78118.</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= 388 RedAO= T EigKep= 8.26D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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 19 out of a maximum of 348</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="168">0.00069 0.00318 0.00356 0.00412 0.00519 0.00574 0.00610 0.00628 0.00779 0.00848 0.00877 0.00919 0.00927 0.01098 0.01174 0.01575 0.01668 0.01765 0.01974 0.02321 0.02403 0.02612 0.02759 0.02987 0.03134 0.03531 0.03810 0.03944 0.04042 0.04178 0.04463 0.04595 0.04783 0.04799 0.04955 0.05076 0.05330 0.05382 0.05447 0.05455 0.05470 0.05537 0.05662 0.05739 0.05743 0.05753 0.05818 0.05958 0.06073 0.06250 0.06330 0.06689 0.06992 0.07286 0.07364 0.07380 0.07418 0.07482 0.07528 0.07850 0.07898 0.08218 0.08758 0.08880 0.10171 0.10420 0.10691 0.11162 0.11385 0.11592 0.11973 0.12266 0.13212 0.14018 0.14732 0.15516 0.15746 0.15831 0.15980 0.15989 0.15999 0.16000 0.16001 0.16002 0.16003 0.16004 0.16020 0.16030 0.16050 0.16125 0.16187 0.16280 0.16375 0.16569 0.17071 0.17464 0.18124 0.19089 0.20012 0.20929 0.22572 0.23029 0.23578 0.24622 0.24845 0.25023 0.25119 0.25306 0.25411 0.26143 0.26622 0.27165 0.27676 0.28218 0.28508 0.28794 0.29014 0.29119 0.29559 0.29827 0.29877 0.30154 0.30635 0.31628 0.32397 0.33033 0.33724 0.33898 0.33974 0.34037 0.34065 0.34079 0.34094 0.34114 0.34155 0.34184 0.34191 0.34210 0.34215 0.34251 0.34300 0.34335 0.34396 0.34403 0.34437 0.34446 0.34473 0.34499 0.34511 0.34649 0.35298 0.36416 0.37217 0.37335 0.37532 0.37861 0.40702 0.42807 0.44125 0.45078 0.45387 0.51599 0.52982 0.53082 0.88690 0.91648 0.92634 0.93433</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.76898054D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00144317 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000120 0.00000109</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="376">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="376">4.34865 3.77059 3.82408 2.77087 2.85441 2.75222 1.87610 2.78539 2.63363 2.36601 2.40546 2.38056 2.74592 1.89166 2.37381 2.77911 2.73176 2.59488 2.72831 2.65821 2.79464 2.94538 2.98814 2.96098 2.92901 2.08069 2.94624 2.93664 2.90985 2.09273 2.09088 2.07762 2.90967 2.08410 2.08079 2.89145 2.91036 2.94866 2.91278 2.95431 2.90109 2.08678 2.91094 2.91775 2.08800 2.08662 2.08463 2.08907 2.08576 2.08702 2.08777 2.08512 2.08873 2.10023 2.07835 2.08353 2.08017 2.08877 2.85226 2.08629 2.08549 2.07701 1.67678 1.63481 1.90350 1.88298 2.05585 1.85422 1.98000 2.19620 2.10067 2.08205 2.11516 2.06339 1.86796 1.98566 1.94439 1.81179 1.84856 1.99038 1.81703 2.00805 1.92736 1.85329 1.91965 1.93237 1.94243 1.94567 1.84011 1.76839 1.97943 1.99132 2.03536 1.89538 1.87951 1.85813 1.90956 1.88074 1.78265 1.94010 1.95910 1.91877 1.95791 1.90329 1.85351 1.94618 1.95428 1.89755 1.94836 1.86450 1.94889 1.89835 1.76766 1.85787 1.95806 2.03326 2.16954 2.20942 1.90379 1.78728 1.94974 1.85091 2.03249 1.90985 1.92169 1.82970 1.92376 1.81166 2.03318 1.93563 1.91530 2.16879 2.14759 1.96633 1.96831 1.73972 1.81673 1.97612 2.00326 1.93604 2.16215 2.15701 1.96319 1.93005 1.90907 1.95947 1.89310 1.89207 1.87826 1.90485 1.93738 1.92770 1.89919 1.89252 1.90144 1.96180 1.90810 1.93000 1.88902 1.88391 1.88918 1.93205 1.95335 1.84426 1.89009 1.93111 1.91320 1.94123 1.86745 1.92848 1.90412 1.91678 1.90474 2.14309 1.93228 2.20777 1.91660 1.92549 1.91552 1.87326 1.91609 1.91647 -0.28639 -0.79230 -2.83743 1.29469 -0.81028 1.29042 -2.99251 2.47838 -1.84446 0.32522 -0.52910 1.67195 -2.56120 2.88629 -1.40625 0.87314 1.00966 3.10763 -1.14348 -0.08064 3.07081 -1.07203 1.03829 3.11974 -0.35745 1.66310 -2.41723 2.90515 -1.35748 0.84538 -1.82037 0.24904 2.49216 1.20756 -3.00621 -0.76310 -0.07724 3.03200 -3.09013 0.01911 1.25344 -0.70560 -2.95300 -1.65735 2.66679 0.41939 -3.13563 -0.03667 -0.21800 2.88096 -1.12499 3.08019 1.00857 2.24501 0.16701 -1.90461 -1.76447 2.39215 0.30061 2.41349 0.28693 -1.80461 0.31180 -1.81476 2.37688 0.29739 -1.82034 2.43497 2.32124 0.20351 -1.82437 -1.95900 2.20645 0.17857 1.84837 -0.21594 -2.30403 -0.17670 -2.24101 1.95408 -2.15786 2.06101 -0.02709 -2.67076 -0.62505 1.51202 -0.67110 1.37461 -2.77150 1.41214 -2.82534 -0.68827 -0.74407 1.46072 -2.77535 -2.81417 -0.60938 1.43773 1.32732 -2.75108 -0.70396 -1.29143 2.93078 0.80980 0.77634 -1.28464 2.87757 2.90981 0.84884 -1.27215 3.11765 0.00601 0.98820 -2.12343 -1.02486 2.14670 2.07255 -0.02974 -2.22809 -2.11443 2.06645 -0.13189 -0.06199 -2.16428 1.92056 1.78235 -1.31675 -2.42040 0.76369 -0.27320 2.91089 2.85912 0.67142 -1.42245 -0.31330 -2.50100 1.68832 0.49720 -1.63403 2.44196 2.62955 0.49831 -1.70888 -1.46093 2.69102 0.48383 -3.06496 -0.98117 1.10257 1.17353 -3.02585 -0.94211 -1.01320 1.07060 -3.12884 3.13780 -1.05221 1.05879 -1.22931 0.86386 2.97486 1.02574 3.11892 -1.05328 -1.19665 0.90144 2.97977 0.88447 2.98256 -1.22229 3.10174 -1.08335 0.99498 1.73435 -2.45384 -0.17236 -1.37535 0.71965 3.00113 -0.80576 -2.95319 1.23277 -2.96549 1.17026 -0.92697 1.05046 -1.09697 3.08899 1.06209 -0.99921 -3.11322 -2.06919 2.15269 0.03868</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000021 0.008113 0.001443</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">-6.674278e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 4 5 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 19 24 15 22 13 40 16 31 20 23 25 29 55 31 14 19 23 24 25 30 14 16 18 17 33 16 17 20 34 35 36 19 37 38 25 21 22 26 27 28 39 24 29 41 42 43 44 45 46 47 48 49 50 51 52 53 54 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">2.3012 1.9953 2.0236 1.4663 1.5105 1.4564 0.9928 1.474 1.3937 1.252 1.2729 1.2597 1.4531 1.001 1.2562 1.4706 1.4456 1.3732 1.4438 1.4067 1.4789 1.5586 1.5813 1.5669 1.55 1.1011 1.5591 1.554 1.5398 1.1074 1.1064 1.0994 1.5397 1.1029 1.1011 1.5301 1.5401 1.5604 1.5414 1.5634 1.5352 1.1043 1.5404 1.544 1.1049 1.1042 1.1031 1.1055 1.1037 1.1044 1.1048 1.1034 1.1053 1.1114 1.0998 1.1026 1.1008 1.1053 1.5094 1.104 1.1036 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 1 15 13 16 29 14 14 19 24 24 25 4 4 4 14 14 16 11 11 11 13 13 17 3 3 3 16 16 17 5 5 5 13 13 15 14 14 14 15 15 35 13 13 13 19 19 37 1 1 1 11 11 18 6 6 15 20 20 20 22 22 26 3 3 3 21 21 28 7 7 11 2 2 2 12 12 23 8 8 12 21 21 21 41 41 42 21 21 21 44 44 45 22 22 22 47 47 48 9 9 9 24 24 50 12 12 12 52 52 53 5 5 10 31 31 31 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 2 3 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">19 24 22 40 31 55 19 23 23 25 30 30 14 16 18 16 18 18 13 17 33 17 33 33 16 17 20 17 20 20 13 15 34 15 34 34 15 35 36 35 36 36 19 37 38 37 38 38 11 18 25 18 25 25 15 21 21 22 26 27 26 27 27 21 28 39 28 39 39 11 24 24 12 23 29 23 29 29 12 19 19 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 10 32 32 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">96.0722 93.6679 109.0625 107.8867 117.7913 106.2392 113.4456 125.8331 120.3595 119.2926 121.1896 118.2234 107.026 113.7698 111.4055 103.8081 105.9148 114.0406 104.1079 115.0529 110.4299 106.1858 109.9876 110.7165 111.2933 111.4787 105.4305 101.3213 113.413 114.0943 116.6177 108.5975 107.6881 106.4633 109.4099 107.7584 102.1383 111.1598 112.2479 109.9376 112.1801 109.0507 106.1982 111.5078 111.9722 108.7215 111.633 106.8282 111.663 108.7672 101.2793 106.4483 112.1884 116.4969 124.3056 126.5905 109.0789 102.4035 111.7117 106.0494 116.4528 109.4263 110.1049 104.8339 110.2231 103.8007 116.4929 110.9032 109.7385 124.2627 123.0476 112.6624 112.7758 99.6785 104.0908 113.2233 114.7784 110.9268 123.8819 123.5875 112.4826 110.5839 109.3817 112.2695 108.4664 108.4077 107.6163 109.1401 111.0034 110.4493 108.8156 108.4332 108.9444 112.4031 109.3261 110.581 108.2327 107.9398 108.2418 110.698 111.9189 105.6682 108.2943 110.6444 109.6182 111.2241 106.9969 110.4939 109.0981 109.8232 109.1334 122.7897 110.7114 126.4961 109.8132 110.3227 109.751 107.3301 109.7841 109.8058</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="193">19 2 2 2 1 1 1 22 22 22 15 15 15 40 40 40 31 31 31 16 16 55 55 55 19 19 19 23 23 23 14 14 14 23 23 23 14 14 19 19 25 25 25 30 30 30 24 24 30 30 24 24 24 25 25 25 4 4 4 16 16 16 18 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 16 16 16 11 11 11 13 13 13 33 33 33 3 3 3 17 17 17 20 20 20 3 3 3 16 16 16 20 20 20 3 3 16 16 17 17 13 13 13 37 37 37 38 38 38 1 1 11 11 18 18 6 6 6 15 15 15 20 20 20 26 26 26 27 27 27 20 20 20 22 22 22 27 27 27 20 20 20 22 22 22 26 26 26 3 3 3 21 21 21 39 39 39 7 7 7 11 11 11 2 2 2 12 12 12 23 23 23 5 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="193">2 19 19 19 24 24 24 15 15 15 22 22 22 13 13 13 16 16 16 31 31 29 29 29 14 14 14 14 14 14 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 30 30 30 30 30 30 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="193">24 11 18 25 12 23 29 16 17 20 21 28 39 14 16 18 13 15 34 10 32 24 50 51 13 17 33 13 17 33 1 18 25 1 18 25 7 24 7 24 2 23 29 2 23 29 8 19 8 19 52 53 54 52 53 54 11 17 33 11 17 33 11 17 33 5 15 34 5 15 34 5 15 34 19 37 38 19 37 38 19 37 38 15 35 36 15 35 36 15 35 36 5 13 34 5 13 34 5 13 34 14 35 36 14 35 36 14 35 36 6 21 6 21 6 21 1 11 25 1 11 25 1 11 25 8 12 8 12 8 12 22 26 27 22 26 27 3 28 39 3 28 39 3 28 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 12 29 2 12 29 9 50 51 9 50 51 9 50 51 56 57 58 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="193">-16.4089 -45.3956 -162.5726 74.1803 -46.4254 73.9354 -171.4583 142.0005 -105.6796 18.6338 -30.315 95.7957 -146.7459 165.3723 -80.5725 50.0274 57.8495 178.0543 -65.5167 -4.6203 175.9445 -61.423 59.4899 178.7479 -20.4806 95.2889 -138.4969 166.4527 -77.7778 48.4364 -104.2996 14.2691 142.7902 69.188 -172.2434 -43.7222 -4.4257 173.7207 -177.0516 1.0949 71.817 -40.4281 -169.1944 -94.959 152.7959 24.0295 -179.6581 -2.1011 -12.4904 165.0666 -64.4573 176.482 57.787 128.6296 9.5688 -109.1261 -101.0968 137.06 17.2235 138.283 16.4398 -103.3967 17.8648 -103.9783 136.1851 17.0394 -104.2978 139.5132 132.9974 11.6602 -104.5288 -112.2424 126.4204 10.2314 105.904 -12.3725 -132.0114 -10.124 -128.4005 111.9606 -123.6366 118.087 -1.5519 -153.0235 -35.8129 86.6322 -38.451 78.7596 -158.7953 80.9095 -161.8798 -39.4347 -42.6323 83.6929 -159.016 -161.2402 -34.915 82.3761 76.0498 -157.625 -40.3339 -73.9934 167.9214 46.3981 44.4809 -73.6043 164.8725 166.7199 48.6347 -72.8886 178.628 0.3446 56.6198 -121.6636 -58.7199 122.9967 118.7486 -1.7042 -127.6601 -121.1481 118.3991 -7.5568 -3.5515 -124.0043 110.0398 102.1211 -75.4442 -138.6785 43.7562 -15.6532 166.7814 163.8153 38.4696 -81.5001 -17.9508 -143.2965 96.7338 28.4875 -93.6232 139.914 150.662 28.5513 -97.9115 -83.7053 154.184 27.7212 -175.6095 -56.2167 63.1729 67.2386 -173.3686 -53.9791 -58.0518 61.341 -179.2695 179.783 -60.287 60.664 -70.4343 49.4958 170.4467 58.7706 178.7007 -60.3483 -68.5632 51.6488 170.7283 50.6764 170.8883 -70.0321 177.7168 -62.0712 57.0084 99.3709 -140.5947 -9.8756 -78.8016 41.2329 171.952 -46.1667 -169.2054 70.6323 -169.9103 67.051 -53.1113 60.1868 -62.8519 176.9858 60.8535 -57.2504 -178.3745 -118.5559 123.3403</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="193">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.6064"
                                 y3="-0.0175"
                                 z3="2.4489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.0622" y3="1.2326" z3="1.7044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.6286"
                                 y3="0.7348"
                                 z3="-1.2253">
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                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0711"
                                 y3="-2.0729"
                                 z3="-1.1171">
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                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.5987"
                                 y3="-1.7993"
                                 z3="-0.4678">
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                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.0194"
                                 y3="1.0883"
                                 z3="2.2305">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.2804"
                                 y3="2.2158"
                                 z3="-1.2386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.1516"
                                 y3="-2.7111"
                                 z3="0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.7410"
                                 y3="3.0521"
                                 z3="-0.5466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.5482"
                                 y3="-3.6853"
                                 z3="0.3550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.5915"
                                 y3="0.3362"
                                 z3="-0.0672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.0567"
                                 y3="-0.6230"
                                 z3="-0.3205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2593"
                                 y3="-1.1319"
                                 z3="-0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2160"
                                 y3="0.2598"
                                 z3="-0.5056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0680"
                                 y3="0.5214"
                                 z3="0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.7465"
                                 y3="-0.9685"
                                 z3="0.3052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7212"
                                 y3="1.2281"
                                 z3="0.2092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.6452"
                                 y3="-1.4815"
                                 z3="1.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.9469"
                                 y3="-0.7034"
                                 z3="0.8866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.1252"
                                 y3="1.0599"
                                 z3="1.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3417"
                                 y3="1.5162"
                                 z3="0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.7132"
                                 y3="1.6834"
                                 z3="-1.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.5359"
                                 y3="1.2246"
                                 z3="-0.5610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.9487"
                                 y3="0.8445"
                                 z3="-0.0929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.0761"
                                 y3="-1.4857"
                                 z3="0.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.9570"
                                 y3="2.7791"
                                 z3="0.8417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.3676"
                                 y3="0.3760"
                                 z3="0.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.1787"
                                 y3="3.0731"
                                 z3="-1.4852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.9948"
                                 y3="1.6897"
                                 z3="-0.8267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.2426"
                                 y3="-1.1897"
                                 z3="-0.9493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.3924"
                                 y3="-3.1492"
                                 z3="-0.3501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.3592"
                                 y3="-3.8969"
                                 z3="-1.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.1754"
                                 y3="0.4027"
                                 z3="-1.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.9060"
                                 y3="-1.2109"
                                 z3="1.3640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.4386"
                                 y3="1.3617"
                                 z3="1.2606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.6882"
                                 y3="2.2094"
                                 z3="-0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8147"
                                 y3="-2.5582"
                                 z3="1.2336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.1656"
                                 y3="-1.1382"
                                 z3="2.0576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.4302"
                                 y3="1.4104"
                                 z3="-1.9310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.0746"
                                 y3="-2.9512"
                                 z3="-0.7288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.7381"
                                 y3="3.1828"
                                 z3="0.1887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4114"
                                 y3="2.5726"
                                 z3="1.8178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.2077"
                                 y3="3.5603"
                                 z3="1.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.2496"
                                 y3="0.6413"
                                 z3="-0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.9563"
                                 y3="-0.5506"
                                 z3="-0.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.7009"
                                 y3="0.1513"
                                 z3="1.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.5027"
                                 y3="3.4515"
                                 z3="-0.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.6063"
                                 y3="3.0434"
                                 z3="-2.4187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.9954"
                                 y3="3.7913"
                                 z3="-1.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.9484"
                                 y3="1.5483"
                                 z3="-1.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.0154"
                                 y3="1.4575"
                                 z3="-0.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.3496"
                                 y3="-0.7779"
                                 z3="-1.9558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.1667"
                                 y3="-2.2774"
                                 z3="-1.0274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.1182"
                                 y3="-0.9438"
                                 z3="-0.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.9565"
                                 y3="3.3248"
                                 z3="-1.0510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.2039"
                                 y3="-3.6234"
                                 z3="-2.2640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.3831"
                                 y3="-3.6725"
                                 z3="-0.9083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.1890"
                                 y3="-4.9716"
                                 z3="-1.1080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3525999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2186095 0.0889438 0.0746767</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0383 -0.1814 -3.0829</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0838</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.6755 -213.2085 -210.9052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7218 -4.5865 0.2518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.5876 -12.9455 -10.6421 -6.7218 -4.5865 0.2518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-174.0201 -41.3596 -100.6131 -159.5062 -58.7346 -114.1519 -19.6613 -22.4950 -62.6192 2.9628</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12191.1401 -4548.4921 -1802.6708 -409.9760 -472.8301 -84.0194 66.1484 -230.4004 -68.0569 -3080.8222 -2508.6204 -1026.3591 -24.1014 -44.9960 20.7062</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-0.25369"
                                 z3="2.294132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
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                                 y3="1.557742"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.715101"
                                 z3="-1.321877">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.372906"
                                 y3="-1.93284"
                                 z3="-1.772504">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 z3="2.257092">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="-0.530721"
                                 z3="-0.16864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
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                                 y3="0.211794"
                                 z3="-0.80534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.048614"
                                 y3="0.497436"
                                 z3="-0.013267">
                              <property dictRef="g:atomicType">
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                                 y3="-1.004375"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a17"
                                 x3="-0.646209"
                                 y3="1.16225"
                                 z3="0.065495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.794868"
                                 y3="-1.873262"
                                 z3="0.43538">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="1.992678"
                                 y3="-0.905785"
                                 z3="0.432806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.058243"
                                 y3="1.035736"
                                 z3="1.017241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.298657"
                                 y3="1.568398"
                                 z3="0.275931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.767968"
                                 y3="1.746196"
                                 z3="-1.180603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.576781"
                                 y3="1.123908"
                                 z3="-0.800468">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.95087"
                                 y3="0.862275"
                                 z3="-0.155283">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.358452"
                                 y3="-1.511167"
                                 z3="0.102129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.872622"
                                 y3="2.826932"
                                 z3="0.956004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.351006"
                                 y3="0.41273"
                                 z3="0.308462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
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                                 y3="3.138206"
                                 z3="-1.550824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.01652"
                                 y3="1.828467"
                                 z3="-0.716375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.751961"
                                 y3="-0.937363"
                                 z3="-0.172027">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-2.669192"
                                 y3="-3.215441"
                                 z3="-0.223269">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.940227"
                                 y3="-3.900016"
                                 z3="-0.663693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="0.082221"
                                 y3="0.436972"
                                 z3="-1.874986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-1.588475"
                                 y3="-1.177147"
                                 z3="1.288428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.292346"
                                 y3="1.173522"
                                 z3="1.113767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.652184"
                                 y3="2.190988"
                                 z3="-0.322321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.129713"
                                 y3="-2.852203"
                                 z3="0.053471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.411891"
                                 y3="-2.042438"
                                 z3="1.453783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.526154"
                                 y3="1.428105"
                                 z3="-1.91776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.456325"
                                 y3="-2.903458"
                                 z3="-1.581273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.80495"
                                 y3="3.147184"
                                 z3="0.456946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.101264"
                                 y3="2.600658"
                                 z3="2.012298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.162203"
                                 y3="3.670742"
                                 z3="0.941541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.269454"
                                 y3="0.744141"
                                 z3="-0.209922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.963532"
                                 y3="-0.489457"
                                 z3="-0.195678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.611272"
                                 y3="0.157098"
                                 z3="1.350875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.502589"
                                 y3="3.517431"
                                 z3="-0.817617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.746266"
                                 y3="3.091189"
                                 z3="-2.538029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.065704"
                                 y3="3.867013"
                                 z3="-1.610723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.125976"
                                 y3="1.633069"
                                 z3="-1.804966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.982829"
                                 y3="1.673816"
                                 z3="-0.214457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.257941"
                                 y3="-0.612071"
                                 z3="-1.096042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.772388"
                                 y3="-2.03663"
                                 z3="-0.118078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.275455"
                                 y3="-0.521642"
                                 z3="0.708251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.781526"
                                 y3="3.365068"
                                 z3="-0.918038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.169745"
                                 y3="-3.626789"
                                 z3="-1.708452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.78972"
                                 y3="-3.567373"
                                 z3="-0.042698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.822915"
                                 y3="-4.989738"
                                 z3="-0.581328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3525999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2119693 0.0872477 0.0725953</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= 368 368 370 370 371 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 160078 LenC2= 26001 LenP2D= 76935.</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= 388 RedAO= T EigKep= 9.37D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 361 362 362 362 362 MxSgAt= 58 MxSgA2= 58.</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">-2282.38532700079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2281.21390657630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.171420424494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.62279274396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.408886167666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.01448924200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391696498033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.05905094470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044561702705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.10733331316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048282368462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11032931465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002996001487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11076810679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000438792140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11088592985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117823059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11089518967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009259818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11119586124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300671576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11120222273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006361488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11118928681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012935918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121205766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022770851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121309265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001034981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121311332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121311574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121311578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.11121311570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-2283.11121312</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">2.276700980706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.370632754664e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.978086561256e+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=      474954 IEndB=      474954 NGot=   498073600 MDV=   497766219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497766219 LenY=   497615234</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">-1.58880484e+00 -7.13534449e-02 -1.21289788e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044991630 -0.036456759 0.058565932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061549752 0.059649221 0.007037205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011780342 -0.021409998 -0.022957151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010231984 0.008262480 -0.030523610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018617828 0.002872381 -0.009693889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007838318 0.000015681 0.046139306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015842838 0.042081653 -0.038229179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005486346 -0.045484764 -0.006757665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023308763 0.024227072 0.015986843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031849622 -0.015370948 0.034291584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006590338 0.016056136 -0.006721563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009159965 -0.007198594 0.003569462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011463437 -0.003797373 0.007880438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258393 0.007626402 -0.003420705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008786217 0.006575956 -0.000566106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006515305 0.009360536 0.016221776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005115656 0.005590290 0.000667203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324736 0.003795925 0.006426883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750048 -0.007240464 -0.030008864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008065520 -0.003180372 -0.006155384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194472 0.008067038 -0.007483175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016783872 0.020069716 -0.016046318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202808 -0.039677513 0.037916857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012585860 -0.035404547 -0.028244667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010799327 0.035336634 0.007244760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237873 0.004374834 0.004628654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003193567 -0.009887572 0.001091889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111234 0.005057765 0.000973536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003319962 -0.004258361 -0.005295152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004688795 0.002840388 0.000891363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034103950 -0.006063152 -0.027943857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000453211 -0.005819085 0.000974866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003704474 -0.001648724 -0.003784583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004598 -0.000264079 0.007164513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130878 -0.001543020 0.006026364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004291652 0.004091301 -0.000989951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003032534 -0.003742864 -0.001229012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799597 0.002518081 0.005019602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003051876 -0.005254269 -0.004098297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003648859 -0.015853277 0.004842717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004417561 0.001717192 -0.004260030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430358 -0.003007930 0.004265272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141409 0.004583651 -0.000494046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004404380 0.003430505 -0.003435269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623875 -0.004945010 -0.004496031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486821 0.000747455 0.005838082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499679 0.003804987 0.006004228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019780 -0.002276314 -0.005468652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004591219 0.004942949 -0.000607540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003201525 -0.011939978 -0.008075951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002874928 -0.000945626 0.004860976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330036 0.001460606 -0.007141481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004635016 -0.004335179 0.002797728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009797460 -0.000522718 0.001230442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018985388 0.005668775 -0.006678585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996483 0.003804197 -0.006168246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007338762 0.003040349 -0.002642112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057190 -0.004141668 0.001058589</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061549752</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015709966</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17466930703</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17511627031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446963284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17510327956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012990758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17512211683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018837270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17558311241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000460995582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559343479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010322378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17558675142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006683365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559543704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008685621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559582812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559583414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559583484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559583482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559583502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17559583484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000187</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">-2283.17559583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.274169271686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.355512160241e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.904270177778e+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=      474954 IEndB=      474954 NGot=   498073600 MDV=   497766219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497766219 LenY=   497615234</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">
                  <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="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30976.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-25T00:11:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        id="a26"
                        x3="-4.8726219"
                        y3="2.82693247"
                        z3="0.95600377"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.35100621"
                        y3="0.41272984"
                        z3="0.30846197"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.23687637"
                        y3="3.13820605"
                        z3="-1.55082398"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.01652035"
                        y3="1.8284675"
                        z3="-0.71637519"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.75196139"
                        y3="-0.93736334"
                        z3="-0.17202742"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.66919214"
                        y3="-3.21544128"
                        z3="-0.22326932"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.9402268"
                        y3="-3.90001605"
                        z3="-0.66369272"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.08222081"
                        y3="0.43697243"
                        z3="-1.87498561"/>
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                        id="a34"
                        x3="-1.58847522"
                        y3="-1.17714677"
                        z3="1.28842755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.29234635"
                        y3="1.17352196"
                        z3="1.11376728"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.6521838"
                        y3="2.19098768"
                        z3="-0.32232129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.12971296"
                        y3="-2.85220321"
                        z3="0.05347103"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.41189092"
                        y3="-2.04243789"
                        z3="1.45378325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.52615421"
                        y3="1.42810541"
                        z3="-1.91775956"/>
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                        id="a40"
                        x3="-0.45632502"
                        y3="-2.90345792"
                        z3="-1.58127259"/>
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                        id="a41"
                        x3="-5.80495014"
                        y3="3.14718378"
                        z3="0.45694599"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10126417"
                        y3="2.60065804"
                        z3="2.01229811"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.16220345"
                        y3="3.67074182"
                        z3="0.94154137"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.26945448"
                        y3="0.74414127"
                        z3="-0.20992244"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.96353212"
                        y3="-0.48945713"
                        z3="-0.19567784"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6112722"
                        y3="0.15709769"
                        z3="1.35087465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.5025892"
                        y3="3.51743125"
                        z3="-0.81761726"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.74626636"
                        y3="3.09118856"
                        z3="-2.53802865"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.06570393"
                        y3="3.867013"
                        z3="-1.61072329"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.12597607"
                        y3="1.63306881"
                        z3="-1.80496586"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.98282885"
                        y3="1.67381648"
                        z3="-0.21445678"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.25794066"
                        y3="-0.61207102"
                        z3="-1.09604236"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.77238784"
                        y3="-2.0366299"
                        z3="-0.11807791"/>
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                        id="a54"
                        x3="6.27545468"
                        y3="-0.52164221"
                        z3="0.70825072"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.7815256"
                        y3="3.36506837"
                        z3="-0.91803836"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.1697448"
                        y3="-3.6267886"
                        z3="-1.70845244"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.78972008"
                        y3="-3.56737271"
                        z3="-0.04269822"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.8229148"
                        y3="-4.98973773"
                        z3="-0.58132758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3525999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Sep-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26N2O8S2)]</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="2.29516"
                        y3="-0.25369"
                        z3="2.29413"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.58874"
                        y3="1.55774"
                        z3="1.71025"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.67323"
                        y3="0.7151"
                        z3="-1.32188"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.37291"
                        y3="-1.93284"
                        z3="-1.7725"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.80861"
                        y3="-1.83015"
                        z3="-0.28502"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.88746"
                        y3="1.00107"
                        z3="2.25709"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.33647"
                        y3="2.13447"
                        z3="-1.53621"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.59497"
                        y3="-2.74838"
                        z3="0.11936"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.65092"
                        y3="3.20878"
                        z3="-0.44711"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.60708"
                        y3="-3.77657"
                        z3="0.14416"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.64377"
                        y3="0.17524"
                        z3="-0.46126"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.33011"
                        y3="-0.53072"
                        z3="-0.16864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.28718"
                        y3="-1.23174"
                        z3="-0.49883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.21441"
                        y3="0.21179"
                        z3="-0.80534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.04861"
                        y3="0.49744"
                        z3="-0.01327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.68775"
                        y3="-1.00438"
                        z3="0.19908"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.64621"
                        y3="1.16225"
                        z3="0.0655"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.79487"
                        y3="-1.87326"
                        z3="0.43538"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.99268"
                        y3="-0.90579"
                        z3="0.43281"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.05824"
                        y3="1.03574"
                        z3="1.01724"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.29866"
                        y3="1.5684"
                        z3="0.27593"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.76797"
                        y3="1.7462"
                        z3="-1.1806"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.57678"
                        y3="1.12391"
                        z3="-0.80047"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.95087"
                        y3="0.86228"
                        z3="-0.15528"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.35845"
                        y3="-1.51117"
                        z3="0.10213"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.87262"
                        y3="2.82693"
                        z3="0.9560"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.35101"
                        y3="0.41273"
                        z3="0.30846"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.23688"
                        y3="3.13821"
                        z3="-1.55082"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.01652"
                        y3="1.82847"
                        z3="-0.71638"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.75196"
                        y3="-0.93736"
                        z3="-0.17203"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.66919"
                        y3="-3.21544"
                        z3="-0.22327"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.94023"
                        y3="-3.90002"
                        z3="-0.66369"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.08222"
                        y3="0.43697"
                        z3="-1.87499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.58848"
                        y3="-1.17715"
                        z3="1.28843"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.29235"
                        y3="1.17352"
                        z3="1.11377"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.65218"
                        y3="2.19099"
                        z3="-0.32232"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.12971"
                        y3="-2.8522"
                        z3="0.05347"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.41189"
                        y3="-2.04244"
                        z3="1.45378"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.52615"
                        y3="1.42811"
                        z3="-1.91776"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.45633"
                        y3="-2.90346"
                        z3="-1.58127"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.80495"
                        y3="3.14718"
                        z3="0.45695"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10126"
                        y3="2.60066"
                        z3="2.0123"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1622"
                        y3="3.67074"
                        z3="0.94154"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.26945"
                        y3="0.74414"
                        z3="-0.20992"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.96353"
                        y3="-0.48946"
                        z3="-0.19568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.61127"
                        y3="0.1571"
                        z3="1.35088"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.50259"
                        y3="3.51743"
                        z3="-0.81762"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.74627"
                        y3="3.09119"
                        z3="-2.53803"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.0657"
                        y3="3.86701"
                        z3="-1.61072"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.12598"
                        y3="1.63307"
                        z3="-1.80497"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.98283"
                        y3="1.67382"
                        z3="-0.21446"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.25794"
                        y3="-0.61207"
                        z3="-1.09604"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.77239"
                        y3="-2.03663"
                        z3="-0.11808"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.27546"
                        y3="-0.52164"
                        z3="0.70825"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.78153"
                        y3="3.36507"
                        z3="-0.91804"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.16974"
                        y3="-3.62679"
                        z3="-1.70845"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.78972"
                        y3="-3.56737"
                        z3="-0.0427"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.82292"
                        y3="-4.98974"
                        z3="-0.58133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3525999999997</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/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/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-32470.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=000171226-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000171226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 32 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000296 0.000069 0.104202 0.022622</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">-1.221283e-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">4093.5066065486</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">896</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C20H26N2O8S2</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="-2.208312"
                                 y3="0.365058"
                                 z3="2.181854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.552353"
                                 y3="-1.388236"
                                 z3="1.537592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.836678"
                                 y3="-0.771205"
                                 z3="-1.275882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.659717"
                                 y3="1.970285"
                                 z3="-1.777098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.037952"
                                 y3="1.757799"
                                 z3="-0.210362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.918743"
                                 y3="-1.095566"
                                 z3="2.305284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.215337"
                                 y3="-1.987286"
                                 z3="-1.670807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.334132"
                                 y3="2.927905"
                                 z3="-0.010623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.605957"
                                 y3="-2.977308"
                                 z3="-0.669925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.900825"
                                 y3="3.747026"
                                 z3="0.197471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.482029"
                                 y3="-0.066414"
                                 z3="-0.554354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.146572"
                                 y3="0.743907"
                                 z3="-0.344532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.503393"
                                 y3="1.262495"
                                 z3="-0.513872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.044472"
                                 y3="-0.157199"
                                 z3="-0.85096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.177477"
                                 y3="-0.539738"
                                 z3="0.013249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.869543"
                                 y3="0.973464"
                                 z3="0.228061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.747941"
                                 y3="-1.148586"
                                 z3="0.03877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.583193"
                                 y3="1.938903"
                                 z3="0.389971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.817682"
                                 y3="1.020148"
                                 z3="0.338075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.129674"
                                 y3="-1.126613"
                                 z3="1.071532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.372236"
                                 y3="-1.702199"
                                 z3="0.366809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.884263"
                                 y3="-1.846396"
                                 z3="-1.108259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.439997"
                                 y3="-0.974137"
                                 z3="-0.933673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.82357"
                                 y3="-0.663201"
                                 z3="-0.332109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.146447"
                                 y3="1.68241"
                                 z3="-0.032011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.872583"
                                 y3="-2.988343"
                                 z3="1.053343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.46792"
                                 y3="-0.589846"
                                 z3="0.445629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.311125"
                                 y3="-3.2129"
                                 z3="-1.5095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.907218"
                                 y3="-1.581266"
                                 z3="-0.937771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.550248"
                                 y3="1.207088"
                                 z3="-0.391329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.951611"
                                 y3="3.14699"
                                 z3="-0.13981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.262919"
                                 y3="3.783872"
                                 z3="-0.530959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.114626"
                                 y3="-0.37849"
                                 z3="-1.91775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.740571"
                                 y3="1.140911"
                                 z3="1.315131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.358808"
                                 y3="-1.154505"
                                 z3="1.074512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.726148"
                                 y3="-2.173447"
                                 z3="-0.358627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.865879"
                                 y3="2.933623"
                                 z3="0.006666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.228319"
                                 y3="2.084072"
                                 z3="1.422166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.678868"
                                 y3="-1.552694"
                                 z3="-1.816616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.775097"
                                 y3="2.935151"
                                 z3="-1.573755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.807747"
                                 y3="-3.341414"
                                 z3="0.582529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.074321"
                                 y3="-2.780272"
                                 z3="2.11882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.130132"
                                 y3="-3.802923"
                                 z3="1.007007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.389431"
                                 y3="-0.953349"
                                 z3="-0.04507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.133747"
                                 y3="0.331315"
                                 z3="-0.062334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.702871"
                                 y3="-0.353589"
                                 z3="1.498573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.538093"
                                 y3="-3.568607"
                                 z3="-0.80489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.856291"
                                 y3="-3.138014"
                                 z3="-2.511998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.111928"
                                 y3="-3.973734"
                                 z3="-1.548845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.972112"
                                 y3="-1.372511"
                                 z3="-2.02745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.882984"
                                 y3="-1.392323"
                                 z3="-0.466843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.037332"
                                 y3="0.910059"
                                 z3="-1.33481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.528846"
                                 y3="2.305801"
                                 z3="-0.327392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.119173"
                                 y3="0.805252"
                                 z3="0.466932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.728078"
                                 y3="-3.164269"
                                 z3="-1.113125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.516468"
                                 y3="3.510472"
                                 z3="-1.570102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.077148"
                                 y3="3.412326"
                                 z3="0.114725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.186231"
                                 y3="4.876683"
                                 z3="-0.441944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3525999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,26,27,30,17,18,29,22,31,14,20,16,25,23,21,13,15,19,24,12,11,9,10,6,8,7,4,5,3,1,2/E:(3,4)/CRV:10.3,12.3,14.3,15.3,24.1,25.1,26.1,27.1/rA:58SSOOOO1O1O1OO1NNCCCCCCCC3CCC3CC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;;;s4;s11s13;s3;s5s13s15;s14s15;s13;s1s11s18;s6s15;s20;s3s21;s7s11;s2s12s23;s8s12s19;s21;s21;s22;s9s24;s12;s5s10;s31;s14;s16;s17;s17;s18;s18;s22;s4;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s30;s9;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2119693 0.0872477 0.0725953</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= 31878 NPrTT= 160078 LenC2= 26001 LenP2D= 76935.</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= 388 RedAO= T EigKep= 9.37D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 363 363 363 366 366 MxSgAt= 58 MxSgA2= 58.</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">-2282.45116802639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2280.77803633793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.673131688458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.33669219116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.558655853230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.97772249658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.641030305417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.09836868424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120646187655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.16170284814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063334163900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17231703805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010614189910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17481249965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002495461602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17515989916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347399515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17522143728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061538115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17522541186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003974579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17546069806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235286206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547285192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012153861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17546435422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008497701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547479459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010440366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547509963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547510834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547510878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547510887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.17547510896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</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">-2283.17547511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.274169973651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.355512296479e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.904270909484e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      475594 IEndB=      475594 NGot=   402653184 MDV=   402345163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345163 LenY=   402194178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 4.85D+02 6.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 3.35D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 1.20D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 6.46D-04 1.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 1.64D-07 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 1.76D-11 4.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 4.71D-15 6.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 851 with 177 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 283.35 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">329.661 12.946 288.130 3.644 4.519 232.265</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.405 51.228 584.777 3.043 18.646 526.158</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">PT25303.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-25T01:58:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-88.11615 -88.11509 -18.83080 -18.78531 -18.78483 -18.77767 -18.77667 -18.76926 -18.76871 -18.76405 -14.07300 -14.07276 -10.05645 -10.03498 -10.03004 -10.01622 -10.01592 -10.00780 -9.99486 -9.98983 -9.98672 -9.97425 -9.96735 -9.96544 -9.94559 -9.94169 -9.92970 -9.92605 -9.92182 -9.90442 -9.90176 -9.90053 -7.71394 -7.71373 -5.73869 -5.73803 -5.73375 -5.73365 -5.72180 -5.72171 -1.03663 -0.99321 -0.98381 -0.97689 -0.96152 -0.95344 -0.94974 -0.94134 -0.91866 -0.89307 -0.79342 -0.76031 -0.75483 -0.74491 -0.71990 -0.70939 -0.68910 -0.68262 -0.66923 -0.65971 -0.63717 -0.62873 -0.61960 -0.59661 -0.58649 -0.58336 -0.58114 -0.55900 -0.53368 -0.52900 -0.51771 -0.50385 -0.47667 -0.47159 -0.46674 -0.46394 -0.45813 -0.44862 -0.44665 -0.43841 -0.43175 -0.42802 -0.42489 -0.42262 -0.41462 -0.41179 -0.40870 -0.40517 -0.40209 -0.39419 -0.39201 -0.38701 -0.38342 -0.38002 -0.37767 -0.37433 -0.36873 -0.36598 -0.36162 -0.35693 -0.35481 -0.35117 -0.34815 -0.34349 -0.34077 -0.33701 -0.33414 -0.32887 -0.32399 -0.32047 -0.31697 -0.31532 -0.30761 -0.30358 -0.29835 -0.28714 -0.27592 -0.26461 -0.25430 -0.25337 -0.24659 -0.24235 -0.23664 -0.23011 -0.22578 -0.22423 -0.21586 -0.19339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.11410 -0.09470 -0.08460 -0.07234 -0.06635 -0.04568 -0.00234 0.01839 0.04063 0.04425 0.05073 0.05566 0.05790 0.07160 0.07426 0.08036 0.08486 0.08611 0.09146 0.09331 0.10006 0.10468 0.10754 0.11247 0.11613 0.11761 0.12141 0.12188 0.12388 0.12764 0.13039 0.13510 0.13768 0.14036 0.14518 0.14566 0.15038 0.15334 0.15653 0.15838 0.16053 0.16449 0.16712 0.17048 0.17459 0.17756 0.18337 0.18692 0.18722 0.19298 0.19550 0.20148 0.20558 0.20947 0.21433 0.21970 0.22436 0.22904 0.23131 0.24024 0.24208 0.24756 0.25332 0.26041 0.26718 0.27222 0.27618 0.27823 0.28427 0.29414 0.29702 0.30020 0.30256 0.30891 0.31216 0.31705 0.32091 0.32912 0.33604 0.33894 0.34075 0.34481 0.34975 0.35492 0.35810 0.36344 0.36693 0.37473 0.37829 0.38151 0.38822 0.39711 0.40088 0.40357 0.41057 0.41290 0.42087 0.42490 0.42850 0.43574 0.44100 0.45229 0.45490 0.45675 0.46807 0.46876 0.47391 0.47968 0.48452 0.48936 0.49260 0.49649 0.49844 0.50361 0.51075 0.51600 0.53412 0.54017 0.54858 0.55568 0.56723 0.56840 0.57539 0.58880 0.59254 0.61148 0.61324 0.62182 0.62805 0.63204 0.63739 0.64507 0.65266 0.66877 0.67174 0.70989 0.71319 0.72470 0.73558 0.75039 0.77069 0.77787 0.78443 0.79044 0.79743 0.80737 0.81533 0.82343 0.83294 0.83513 0.85296 0.85583 0.86335 0.86972 0.87654 0.88637 0.89239 0.89987 0.91348 0.91519 0.92139 0.93238 0.94833 0.95196 0.96196 0.97407 0.98046 0.98351 0.99020 1.00299 1.01596 1.02251 1.03345 1.03901 1.04403 1.04995 1.05859 1.06061 1.07116 1.07569 1.08215 1.08814 1.09414 1.09812 1.11298 1.12219 1.12530 1.13200 1.13847 1.14488 1.16768 1.18339 1.18776 1.19180 1.20452 1.22055 1.22502 1.23209 1.24575 1.26226 1.27065 1.27962 1.30114 1.31645 1.34092 1.38384 1.41174 1.44674 1.47272 1.49692 1.50511 1.60717 1.64688 1.67097 1.68713 1.69127 1.72852 1.77955 1.85880 1.89123 5.10900 5.12106 5.14349 5.15382 5.17123 5.25447 7.33610 7.41014 22.35364 22.36984 22.42841 22.47592 22.48925 22.51251 22.54079 22.56022 22.57337 22.59126 22.60174 22.60380 22.61409 22.62621 22.63456 22.65277 22.67927 22.68237 22.68794 22.70376 31.49991 31.52602 41.50115 41.50532 41.52662 41.53574 41.53849 41.55159 41.57205 41.59737 191.54842 191.64136</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">S S O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.089331 0.117229 -0.263078 -0.418617 -0.237173 -0.158965 -0.278095 -0.228700 -0.411401 -0.255479 -0.098549 -0.083678 0.203546 -0.151863 0.226213 -0.144543 -0.533389 -0.578532 -0.330968 0.006284 0.202135 -0.101280 0.307590 -0.305234 0.303369 -0.737515 -0.752399 -0.702351 -0.380366 -0.639397 0.291296 -0.764663 0.348325 0.286348 0.269349 0.267245 0.302273 0.257378 0.232251 0.358678 0.214392 0.244301 0.230286 0.224540 0.267991 0.233478 0.213375 0.245076 0.222447 0.221144 0.252811 0.240533 0.281550 0.252691 0.379584 0.260293 0.250554 0.252350</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.089331 0.117229 -0.263078 -0.059938 -0.237173 -0.158965 -0.278095 -0.228700 -0.031817 -0.255479 -0.098549 -0.083678 0.203546 0.196461 0.226213 0.141806 0.003204 -0.018881 -0.330968 0.006284 0.202135 0.130971 0.307590 -0.305234 0.303369 -0.048536 -0.026390 -0.021454 0.093589 0.135377 0.291296 -0.001465</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">1.86709019e+00 1.79902937e-01 -7.96114996e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29660983e+02 1.29462505e+01 2.88130058e+02 3.64427554e+00 4.51916438e+00 2.32264612e+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">-28.5035 -8.4345 -0.0010 0.0009 0.0015 0.5795 4.9609 14.5224 24.7529</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">-28.3048 14.1931 24.7151 43.2118 52.9870 60.5269 72.4071 78.8279 84.2185 98.4515 99.4035 112.1425 124.7317 132.6483 143.7602 147.7461 172.6907 189.6638 193.7832 199.5058 201.0193 206.9051 217.8801 227.6150 237.5029 251.6877 261.6157 270.0173 273.2772 285.5914 289.0446 293.5566 305.7205 319.0604 321.3771 341.8533 345.6414 373.7026 381.1335 386.5074 394.5454 404.2896 420.2214 436.6111 457.1345 469.7848 477.7290 482.6943 515.2946 528.5906 534.4535 558.7408 562.1031 570.0366 602.3975 617.8006 624.7894 645.3633 661.5023 668.9528 703.5543 707.7468 710.1128 739.7650 743.1526 756.1472 773.2359 811.7064 837.8917 864.1393 867.7126 890.6202 901.6792 922.8872 927.4119 943.1836 963.4198 968.5307 988.9002 993.6301 997.8410 1007.0890 1009.3874 1019.2394 1023.9901 1031.7783 1037.9361 1042.7783 1056.6723 1073.2513 1084.3846 1088.7309 1100.2169 1110.5700 1118.7050 1132.4362 1152.2307 1163.1126 1176.5262 1194.4362 1202.8158 1209.1582 1211.6724 1220.1097 1240.6451 1246.1547 1251.4503 1264.9713 1278.9430 1286.2203 1296.1512 1301.2592 1311.3367 1324.3287 1334.9421 1336.3512 1338.4844 1361.8639 1374.4937 1383.8448 1385.2259 1385.8235 1396.4097 1403.8708 1426.8563 1450.7417 1452.2926 1453.6420 1453.7773 1456.7743 1459.7376 1465.3111 1471.8152 1478.0720 1478.5821 1481.7960 1492.5044 1494.7170 1598.9325 1623.5232 1629.3476 1658.1723 2963.1215 2981.3165 2986.9047 2990.1321 2990.9604 3007.2520 3008.5252 3015.6667 3034.3098 3038.7723 3081.3268 3082.0196 3083.5713 3084.8344 3087.6125 3092.9886 3095.9701 3096.6602 3096.9702 3098.2005 3108.4962 3119.0121 3121.5361 3145.5194 3402.9499 3530.8757</array>
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         </module>
      </module>
   </module>
</module>
