<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.34023"
                        y3="-0.98285"
                        z3="-0.78935"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.38905"
                        y3="-1.65822"
                        z3="0.49614"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.81638"
                        y3="-1.65211"
                        z3="-1.98718"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.28675"
                        y3="1.67129"
                        z3="-1.4367"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.14341"
                        y3="0.96869"
                        z3="0.42571"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.27733"
                        y3="0.45419"
                        z3="-0.69974"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.17504"
                        y3="1.00388"
                        z3="-1.72834"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.6265"
                        y3="1.01816"
                        z3="0.63511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.66471"
                        y3="0.16926"
                        z3="1.4017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.12943"
                        y3="2.46819"
                        z3="0.45026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.06234"
                        y3="0.24234"
                        z3="0.78039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.5387"
                        y3="2.53956"
                        z3="-0.15108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.53916"
                        y3="1.69517"
                        z3="0.64924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7354"
                        y3="-0.40904"
                        z3="-1.04483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.31939"
                        y3="-0.04287"
                        z3="-2.33016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.84263"
                        y3="-0.31884"
                        z3="0.03001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.58327"
                        y3="0.77227"
                        z3="0.21637"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-8.27881"
                        y3="-0.56844"
                        z3="0.48745"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.02595"
                        y3="0.42376"
                        z3="-2.54995"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.45554"
                        y3="0.1465"
                        z3="-0.16271"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.18879"
                        y3="0.5604"
                        z3="-0.38383"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.86455"
                        y3="0.52069"
                        z3="-1.45637"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-9.67718"
                        y3="-0.36353"
                        z3="1.08702"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.4982"
                        y3="1.89416"
                        z3="-0.63824"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.37313"
                        y3="-1.69501"
                        z3="1.35904"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.18544"
                        y3="1.17976"
                        z3="-0.76389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6795"
                        y3="1.04651"
                        z3="1.23957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.32244"
                        y3="-0.88733"
                        z3="1.45975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.70394"
                        y3="0.51876"
                        z3="2.45116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1200"
                        y3="2.97055"
                        z3="1.43664"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.41999"
                        y3="3.02868"
                        z3="-0.18899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.77552"
                        y3="-0.3346"
                        z3="1.39975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.06375"
                        y3="-0.2486"
                        z3="-0.21155"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.51752"
                        y3="2.19893"
                        z3="-1.20413"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.8758"
                        y3="3.59303"
                        z3="-0.18269"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.53185"
                        y3="1.72462"
                        z3="0.16298"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.67832"
                        y3="2.13431"
                        z3="1.65579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.0665"
                        y3="0.5227"
                        z3="-1.35892"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.01125"
                        y3="-0.13093"
                        z3="-3.17652"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.16191"
                        y3="-0.62631"
                        z3="1.03459"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.20326"
                        y3="1.38429"
                        z3="-0.46746"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.50528"
                        y3="1.34965"
                        z3="1.15897"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.66331"
                        y3="-1.18196"
                        z3="1.17417"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.3547"
                        y3="-1.15327"
                        z3="-0.44953"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.56668"
                        y3="-0.05817"
                        z3="0.29821"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.25678"
                        y3="-0.01511"
                        z3="-1.32876"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.28509"
                        y3="0.70368"
                        z3="-3.55333"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.14805"
                        y3="0.21518"
                        z3="0.68392"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.29621"
                        y3="0.24795"
                        z3="0.40166"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.60273"
                        y3="0.21717"
                        z3="2.02752"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.21934"
                        y3="2.42054"
                        z3="0.29111"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.05988"
                        y3="2.56132"
                        z3="-1.31806"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.40666"
                        y3="1.24462"
                        z3="-2.69932"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.36988"
                        y3="-1.54057"
                        z3="1.78762"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.49839"
                        y3="-2.28143"
                        z3="0.44165"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.80527"
                        y3="-2.31115"
                        z3="2.06584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C19H30N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.27929999999975</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/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/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-23630.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=000270116.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 21 21 21 23 23 23 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 6 14 24 26 26 8 38 22 26 53 9 10 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 15 16 19 39 20 40 18 21 41 42 23 43 44 22 47 22 48 24 45 46 25 49 50 51 52 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4529 1.4524 1.7179 1.7234 1.4679 1.381 1.2089 1.4906 1.0305 1.423 1.4078 1.0268 1.5447 1.5459 1.1238 1.5313 1.1122 1.1068 1.5339 1.107 1.1073 1.5347 1.1068 1.1068 1.5344 1.107 1.1065 1.1058 1.107 1.3997 1.4002 1.3925 1.0967 1.3925 1.098 1.5345 1.5329 1.1075 1.1081 1.5352 1.1076 1.1071 1.4136 1.0871 1.4074 1.0959 1.5233 1.1112 1.1085 1.5268 1.1076 1.1078 1.1039 1.1058 1.0959 1.096 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">2 2 2 3 3 6 24 1 1 8 22 22 26 6 6 6 9 9 10 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 15 14 14 19 14 14 20 18 18 18 21 21 41 17 17 17 23 23 43 15 15 22 16 16 22 17 17 17 24 24 45 7 7 19 18 18 18 25 25 49 4 4 4 21 21 51 23 23 23 54 54 55 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">3 6 14 6 14 14 26 8 38 38 26 53 53 9 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 16 16 19 39 39 20 40 40 21 41 42 41 42 42 23 43 44 43 44 44 22 47 47 22 48 48 24 45 46 45 46 46 19 20 20 25 49 50 49 50 50 21 51 52 51 52 52 54 55 56 55 56 56 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">120.2967 108.926 108.495 104.4567 109.6611 103.7202 116.5629 119.4056 116.1026 111.6095 124.9212 117.9097 117.1691 113.1991 108.9067 107.0865 110.8645 108.258 108.3494 112.6975 109.9471 108.7137 110.3291 109.7127 105.1533 112.9196 108.4424 109.5959 109.6361 109.802 106.2157 111.3112 109.6449 110.0997 109.9421 110.055 105.633 111.6517 109.9409 109.5968 109.8345 109.8875 105.7602 111.2813 109.9815 109.6883 109.9569 109.7504 106.0472 119.9999 120.0932 119.9047 120.5754 120.0106 119.4117 120.6454 119.9262 119.4256 111.1461 109.7641 109.6863 110.1132 109.941 106.0628 111.4217 109.9736 110.0649 109.7528 109.7917 105.6767 119.0783 119.8487 121.0726 119.1434 120.2072 120.6489 110.903 110.2374 110.4717 109.639 109.8776 105.5774 117.1015 122.249 120.6491 111.615 109.9438 109.8956 109.6894 109.6633 105.8717 109.3929 108.7754 100.16 113.0431 113.619 110.9902 111.1835 111.6895 111.6482 107.3849 107.3498 107.3474 124.6992 106.4427 128.8554</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">2 2 3 3 14 14 2 2 3 3 6 6 26 26 26 24 24 1 1 1 38 38 38 26 26 53 53 22 22 53 53 6 6 6 10 10 10 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 1 1 16 16 1 1 15 15 14 14 39 39 14 14 40 40 21 21 21 41 41 41 42 42 42 18 18 18 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 15 15 47 47 16 16 48 48 17 17 17 45 45 45 46 46 46 18 18 18 49 49 49 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">6 6 6 6 6 6 14 14 14 14 14 14 24 24 24 26 26 8 8 8 8 8 8 22 22 22 22 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">8 38 8 38 8 38 15 16 15 16 15 16 21 51 52 5 7 9 10 27 9 10 27 19 20 19 20 4 5 4 5 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 39 19 39 20 40 20 40 22 47 22 47 22 48 22 48 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 25 49 50 25 49 50 25 49 50 7 20 7 20 7 19 7 19 4 51 52 4 51 52 4 51 52 54 55 56 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-18.0357 120.2861 -147.7639 -9.4422 97.3631 -124.3152 -163.0053 16.4646 -29.8171 149.6528 81.2905 -99.2396 -77.6847 46.2299 162.6718 -2.5932 177.951 71.0068 -165.1872 -48.2244 -69.0319 54.7741 171.7368 -179.263 0.943 0.6928 -179.1013 179.552 0.1265 -0.4041 -179.8296 70.4676 -53.0646 -167.6814 -52.2589 -175.791 69.5921 -170.9774 65.4904 -49.1264 -73.7076 164.5836 49.0405 51.4734 -70.2354 174.2216 170.1368 48.428 -67.1151 54.9113 176.7808 -67.4138 178.2312 -59.8993 55.9061 -66.3731 55.4965 171.3019 -53.424 68.7416 -175.418 67.6092 -170.2253 -54.3849 -176.0571 -53.8916 61.9488 -55.7051 -177.8038 65.9324 -177.4021 60.4992 -55.7645 66.6458 -55.4529 -171.7167 54.9864 177.0994 -66.615 -67.2403 54.8727 171.1583 176.813 -61.0741 55.2116 -179.9245 0.6368 0.6046 -178.8341 179.8298 -0.7791 -0.6998 178.6913 -0.1245 -179.921 179.3175 -0.4791 0.3098 -179.9343 -179.0843 0.6716 -179.9206 58.1503 -57.8791 -57.8636 -179.7928 64.1779 58.2924 -63.6367 -179.6661 -179.4563 -57.8389 58.4651 58.6897 -179.6929 -63.3889 -57.8179 63.7995 -179.8964 -179.9781 58.0636 -58.0862 -57.9212 -179.8795 63.9706 57.8227 -64.1357 179.7145 179.9353 -0.2672 -0.2707 179.5268 179.962 0.1751 0.2072 -179.5797 -169.4413 69.1902 -58.4617 68.5911 -52.7774 179.5707 -47.0168 -168.3853 63.9628 179.9458 -60.1205 60.0846 -57.9493 61.9844 -177.8106 57.9201 177.8538 -61.9411</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">327</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 120930 LenC2= 16434 LenP2D= 49071.</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= 328 RedAO= T EigKep= 5.13D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 16 out of a maximum of 327</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">3.09199 3.08050 3.53744 3.54440 2.82162 2.65041 2.37188 2.83482 1.96454 2.67330 2.62940 1.93245 2.93658 2.93650 2.09224 2.92555 2.08826 2.09582 2.92503 2.09602 2.08781 2.92583 2.09083 2.10047 2.92631 2.09643 2.09121 2.09200 2.09740 2.65614 2.65154 2.65608 2.06717 2.66447 2.06916 2.92067 2.92407 2.09796 2.09698 2.92125 2.09696 2.09762 2.69259 2.07217 2.68744 2.06262 2.89761 2.09116 2.09264 2.91763 2.09624 2.09596 2.08816 2.08361 2.08896 2.09087 2.09071 2.12270 1.96501 1.85561 1.80488 1.91700 1.76728 2.02051 2.00872 1.79446 1.97321 2.23143 2.05284 1.99892 1.99236 1.86895 1.85561 1.93645 1.90820 1.89864 1.95522 1.90918 1.88155 1.94618 1.90092 1.86756 1.95711 1.87851 1.90430 1.90701 1.93408 1.88046 1.94621 1.91083 1.92328 1.92736 1.90880 1.84474 1.94428 1.91225 1.91231 1.91403 1.92341 1.85545 1.94359 1.92497 1.90175 1.92377 1.90307 1.86474 2.06778 2.06796 2.14704 2.05933 2.10811 2.11569 2.07545 2.09230 2.11531 1.96379 1.90601 1.90579 1.91430 1.91201 1.85896 1.97590 1.90710 1.90871 1.90664 1.90614 1.85548 2.10305 2.08638 2.09376 2.08536 2.10932 2.08850 1.94891 1.91206 1.91470 1.90484 1.90592 1.87592 2.04407 2.14306 2.09604 1.96890 1.90611 1.90558 1.91214 1.91219 1.85546 1.93955 1.89441 1.80883 1.94115 1.95245 1.92252 1.94591 1.93753 1.93687 1.88128 1.88136 1.87812 2.18336 1.87459 2.22519 -0.36428 1.78889 -2.68692 -0.53375 1.61051 -2.51950 -2.98526 0.12659 -0.65795 2.45390 1.24198 -1.92935 -1.50697 0.63294 2.67644 -0.06141 3.08952 1.37003 -2.76265 -0.73516 -0.68494 1.46556 -2.79014 3.14001 0.00486 -0.00195 -3.13710 3.12928 -0.00268 -0.01196 3.13927 1.17619 -0.99096 -3.01583 -0.93729 -3.10445 1.15388 -3.03136 1.08467 -0.94019 -1.24611 2.93923 0.90334 0.93857 -1.15928 3.08802 3.03832 0.94048 -1.09541 0.95440 3.09254 -1.16882 3.10077 -1.04428 0.97755 -1.12540 1.01274 3.03457 -0.95473 1.16627 -3.08762 1.12646 -3.03573 -1.00643 -3.08732 -0.96632 1.06298 -0.95997 -3.10163 1.13988 -3.08859 1.05294 -0.98874 1.17162 -0.97004 -3.01172 0.95913 3.10148 -1.13994 -1.16083 0.98151 3.02328 3.08559 -1.05525 0.98651 3.12321 -0.00776 0.01279 -3.11818 -3.12382 0.00045 -0.01341 3.11087 -0.00156 -3.14143 3.12936 -0.01051 0.00267 3.14145 -3.12137 0.01742 -3.14136 1.01269 -1.01170 -1.01139 -3.14052 1.11827 1.01493 -1.11421 -3.13860 3.13666 -1.03420 1.02116 1.01139 3.12372 -1.10411 -1.02316 1.08917 -3.13865 3.14155 1.01083 -1.01123 -1.01224 3.14022 1.11817 1.01045 -1.12027 3.14086 3.13927 -0.00858 -0.00405 3.13128 -3.14024 0.00798 0.00412 -3.13084 -3.07529 1.09522 -1.06280 1.09137 -1.02131 3.10385 -0.95471 -3.06739 1.05778 3.13755 -1.04778 1.04005 -1.01831 1.07954 -3.11581 1.01087 3.10873 -1.08663</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000013 0.006430 0.001267</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.659585e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 21 21 21 23 23 23 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 6 14 24 26 26 8 38 22 26 53 9 10 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 15 16 19 39 20 40 18 21 41 42 23 43 44 22 47 22 48 24 45 46 25 49 50 51 52 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.6362 1.6301 1.8724 1.8759 1.4932 1.4025 1.2551 1.4999 1.0396 1.4147 1.3914 1.0226 1.554 1.554 1.1072 1.5481 1.1051 1.1091 1.5478 1.1092 1.1048 1.5483 1.1064 1.1115 1.5485 1.1094 1.1066 1.107 1.1099 1.4055 1.4031 1.4056 1.0939 1.41 1.0949 1.5455 1.5474 1.1102 1.1097 1.5459 1.1097 1.11 1.4248 1.0965 1.4221 1.0915 1.5333 1.1066 1.1074 1.5439 1.1093 1.1091 1.105 1.1026 1.1054 1.1064 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">2 2 2 3 3 6 24 1 1 8 22 22 26 6 6 6 9 9 10 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 15 14 14 19 14 14 20 18 18 18 21 21 41 17 17 17 23 23 43 15 15 22 16 16 22 17 17 17 24 24 45 7 7 19 18 18 18 25 25 49 4 4 4 21 21 51 23 23 23 54 54 55 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">3 6 14 6 14 14 26 8 38 38 26 53 53 9 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 16 16 19 39 39 20 40 40 21 41 42 41 42 42 23 43 44 43 44 44 22 47 47 22 48 48 24 45 46 45 46 46 19 20 20 25 49 50 49 50 50 21 51 52 51 52 52 54 55 56 55 56 56 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.6386 112.5903 106.3167 103.4012 109.8308 101.2515 115.7692 115.0975 102.7865 113.0548 127.8508 117.6172 114.532 114.177 107.0791 106.3245 110.9404 109.3302 108.77 112.0316 109.3919 107.7976 111.5045 108.9164 107.002 112.1365 107.6232 109.1062 109.2691 110.8152 107.743 111.5132 109.483 110.1949 110.43 109.3657 105.6924 111.4002 109.5648 109.5659 109.6658 110.2047 106.3077 111.3581 110.2928 108.9627 110.225 109.0392 106.8398 118.4688 118.4812 123.0271 117.9851 120.7879 121.2242 118.9079 119.8849 121.1995 112.517 109.2064 109.1938 109.679 109.5514 106.5116 113.2132 109.2695 109.3594 109.242 109.2125 106.3113 120.4935 119.5417 119.9648 119.4809 120.8571 119.6618 111.6702 109.5535 109.7019 109.1403 109.1972 107.4814 117.1146 122.7848 120.0995 112.81 109.2096 109.1823 109.5589 109.5603 106.3098 111.1291 108.544 103.6409 111.2203 111.862 110.1514 111.4942 111.0124 110.9732 107.7891 107.7937 107.6086 125.0966 107.4085 127.4923</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">2 2 3 3 14 14 2 2 3 3 6 6 26 26 26 24 24 1 1 1 38 38 38 26 26 53 53 22 22 53 53 6 6 6 10 10 10 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 1 1 16 16 1 1 15 15 14 14 39 39 14 14 40 40 21 21 21 41 41 41 42 42 42 18 18 18 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 15 15 47 47 16 16 48 48 17 17 17 45 45 45 46 46 46 18 18 18 49 49 49 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">6 6 6 6 6 6 14 14 14 14 14 14 24 24 24 26 26 8 8 8 8 8 8 22 22 22 22 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">8 38 8 38 8 38 15 16 15 16 15 16 21 51 52 5 7 9 10 27 9 10 27 19 20 19 20 4 5 4 5 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 39 19 39 20 40 20 40 22 47 22 47 22 48 22 48 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 25 49 50 25 49 50 25 49 50 7 20 7 20 7 19 7 19 4 51 52 4 51 52 4 51 52 54 55 56 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-20.795 102.5538 -153.8879 -30.5391 92.348 -144.3032 -170.9694 7.343 -37.6079 140.7045 71.2335 -110.454 -86.3636 36.2471 153.3328 -3.5563 176.9944 78.4432 -158.343 -42.1918 -39.2639 83.9499 -159.899 179.9045 0.276 -0.1349 -179.7634 179.2551 -0.1771 -0.7065 179.8613 67.3988 -56.773 -172.7856 -53.6983 -177.8701 66.1173 -173.6549 62.1734 -53.8392 -71.4142 168.3847 51.7414 53.7782 -66.4229 176.9338 174.0681 53.867 -62.7763 54.6798 177.1896 -66.9726 177.665 -59.8253 56.0126 -64.4793 58.0305 173.8683 -54.7109 66.8146 -176.9172 64.5284 -173.946 -57.6779 -176.8985 -55.373 60.8952 -54.996 -177.7045 65.3178 -176.9605 60.331 -56.6467 67.1356 -55.5728 -172.5506 54.9545 177.7018 -65.3143 -66.5123 56.235 173.2189 176.7913 -60.4613 56.5226 178.9703 -0.4205 0.7395 -178.6513 -179.0014 -0.0004 -0.7708 178.2302 -0.0897 -179.9917 179.2983 -0.6036 0.1446 179.9879 -178.8428 1.0005 -179.9603 58.0475 -57.9409 -57.9249 -179.917 64.0946 58.1755 -63.8167 -179.8051 179.719 -59.2478 58.5132 57.9516 178.9847 -63.2542 -58.6199 62.4133 -179.8257 179.9969 57.9153 -57.9391 -57.9956 179.9228 64.0684 57.8954 -64.1862 179.9594 179.8592 -0.5018 -0.2393 179.3997 -179.9104 0.4718 0.2444 -179.3734 -176.1741 62.7745 -60.8664 62.5527 -58.4987 177.8604 -54.6758 -175.7272 60.6319 179.7658 -60.0356 59.5878 -58.3494 61.8492 -178.5274 57.9149 178.1135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.340231"
                                 y3="-0.982848"
                                 z3="-0.789354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.389055"
                                 y3="-1.658215"
                                 z3="0.496144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.81638"
                                 y3="-1.652113"
                                 z3="-1.987181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.286746"
                                 y3="1.671293"
                                 z3="-1.436696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.143413"
                                 y3="0.968687"
                                 z3="0.425706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.277333"
                                 y3="0.454185"
                                 z3="-0.699744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.175039"
                                 y3="1.003882"
                                 z3="-1.728344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.626498"
                                 y3="1.018163"
                                 z3="0.635114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.664708"
                                 y3="0.169264"
                                 z3="1.401701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.129431"
                                 y3="2.468192"
                                 z3="0.450261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.062335"
                                 y3="0.242336"
                                 z3="0.780389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.538698"
                                 y3="2.539563"
                                 z3="-0.151079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.539157"
                                 y3="1.695167"
                                 z3="0.649238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.735402"
                                 y3="-0.409041"
                                 z3="-1.044833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.319389"
                                 y3="-0.042872"
                                 z3="-2.330162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.842631"
                                 y3="-0.318842"
                                 z3="0.030013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.583269"
                                 y3="0.772274"
                                 z3="0.216373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-8.278814"
                                 y3="-0.568444"
                                 z3="0.487452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.025947"
                                 y3="0.42376"
                                 z3="-2.549949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.455536"
                                 y3="0.146499"
                                 z3="-0.162711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.188786"
                                 y3="0.560404"
                                 z3="-0.383828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.864545"
                                 y3="0.520686"
                                 z3="-1.456366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-9.677176"
                                 y3="-0.363531"
                                 z3="1.087021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.498199"
                                 y3="1.894159"
                                 z3="-0.638237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.37313"
                                 y3="-1.695008"
                                 z3="1.359039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.185435"
                                 y3="1.179759"
                                 z3="-0.763893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.679501"
                                 y3="1.046507"
                                 z3="1.239565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.322436"
                                 y3="-0.887331"
                                 z3="1.459753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.703941"
                                 y3="0.518758"
                                 z3="2.45116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1200"
                                 y3="2.970545"
                                 z3="1.436638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.419992"
                                 y3="3.028675"
                                 z3="-0.188991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.775518"
                                 y3="-0.334601"
                                 z3="1.399747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.063754"
                                 y3="-0.248601"
                                 z3="-0.211552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.517521"
                                 y3="2.198929"
                                 z3="-1.204126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.875803"
                                 y3="3.593026"
                                 z3="-0.182688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.531853"
                                 y3="1.724623"
                                 z3="0.162979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.678318"
                                 y3="2.134311"
                                 z3="1.655792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.066504"
                                 y3="0.522702"
                                 z3="-1.358916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.011252"
                                 y3="-0.130929"
                                 z3="-3.176523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.161908"
                                 y3="-0.62631"
                                 z3="1.034592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.203257"
                                 y3="1.384292"
                                 z3="-0.467464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.505276"
                                 y3="1.349652"
                                 z3="1.15897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.663309"
                                 y3="-1.181956"
                                 z3="1.174167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.354697"
                                 y3="-1.153267"
                                 z3="-0.449527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.566681"
                                 y3="-0.058171"
                                 z3="0.298208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.256775"
                                 y3="-0.015105"
                                 z3="-1.328764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.285086"
                                 y3="0.703682"
                                 z3="-3.553328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.148051"
                                 y3="0.215176"
                                 z3="0.683919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.296212"
                                 y3="0.247949"
                                 z3="0.401664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.602727"
                                 y3="0.217165"
                                 z3="2.027521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.219345"
                                 y3="2.42054"
                                 z3="0.291113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.059884"
                                 y3="2.561317"
                                 z3="-1.318061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.406656"
                                 y3="1.244617"
                                 z3="-2.699321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.369879"
                                 y3="-1.540574"
                                 z3="1.787615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.498394"
                                 y3="-2.281432"
                                 z3="0.441648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.805274"
                                 y3="-2.31115"
                                 z3="2.065837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C19H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.27929999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4911326 0.0453124 0.0450182</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9881 4.8915 -1.2768</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4390</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.5091 -172.6136 -158.7762</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.9746 9.7650 -5.2915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1239 -14.9807 -1.1432 12.9746 9.7650 -5.2915</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1574 -138.9756 114.8822 -7.5190 54.6932 57.6488 9.2320 -31.1962 56.9572 -6.9718</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27565.3665 -1759.2829 -1416.9537 -473.3046 370.9243 -499.0071 70.4550 284.5830 13.4302 -5197.4109 -5126.9729 -575.6219 -25.9627 129.3184 -121.8924</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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                                 z3="-0.609542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.539514"
                                 y3="-1.880238"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a3"
                                 x3="3.917749"
                                 y3="-2.081474"
                                 z3="-1.930213">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.244821"
                                 y3="1.678755"
                                 z3="-1.172823">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-3.167563"
                                 y3="0.789328"
                                 z3="0.728489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 y3="0.32814"
                                 z3="-0.74796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.119176"
                                 y3="0.969255"
                                 z3="-1.394186">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.476205"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="6.556378"
                                 y3="2.621416"
                                 z3="-0.470278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.677687"
                                 y3="1.955182"
                                 z3="0.364435">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.763703"
                                 y3="-0.532847"
                                 z3="-0.828907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.380492"
                                 y3="-0.078497"
                                 z3="-2.102575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.704265"
                                 y3="0.760669"
                                 z3="0.30335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-8.584046"
                                 y3="-0.509365"
                                 z3="0.261861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.075037"
                                 y3="0.417975"
                                 z3="-2.260535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.408464"
                                 y3="-0.026688"
                                 z3="0.117177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.355377"
                                 y3="0.571373"
                                 z3="-0.430822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.823967"
                                 y3="0.452592"
                                 z3="-1.155645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-9.936725"
                                 y3="-0.337617"
                                 z3="0.99019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.501607"
                                 y3="1.844163"
                                 z3="-0.383724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.807911"
                                 y3="-1.611419"
                                 z3="0.942984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.165175"
                                 y3="1.103916"
                                 z3="-0.486559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.892747"
                                 y3="0.987449"
                                 z3="1.141328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.711318"
                                 y3="-0.718586"
                                 z3="1.560719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.013552"
                                 y3="0.841529"
                                 z3="2.362346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.196409"
                                 y3="3.04982"
                                 z3="1.180811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.379222"
                                 y3="2.917136"
                                 z3="-0.40424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="8.127845"
                                 y3="0.031261"
                                 z3="1.320001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.357263"
                                 y3="-0.11262"
                                 z3="-0.264428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.511824"
                                 y3="2.154564"
                                 z3="-1.475669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.786449"
                                 y3="3.691343"
                                 z3="-0.634416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.645186"
                                 y3="2.025697"
                                 z3="-0.168971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.795821"
                                 y3="2.508668"
                                 z3="1.3192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.381848"
                                 y3="-0.00692"
                                 z3="-1.239306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.076791"
                                 y3="-0.121121"
                                 z3="-2.945169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.243934"
                                 y3="-0.918794"
                                 z3="1.23979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.261872"
                                 y3="1.606235"
                                 z3="-0.1512">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.515624"
                                 y3="1.039414"
                                 z3="1.360748">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.02823"
                                 y3="-1.354914"
                                 z3="0.717344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.771561"
                                 y3="-0.792735"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.79335"
                                 y3="-0.259991"
                                 z3="0.035554">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.540768"
                                 y3="0.296153"
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                              </property>
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                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.250877"
                                 y3="0.778982"
                                 z3="-3.243317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.106325"
                                 y3="-0.006304"
                                 z3="0.956178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.491275"
                                 y3="0.508626"
                                 z3="0.535374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.748772"
                                 y3="-0.055207"
                                 z3="2.046174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.232219"
                                 y3="2.106854"
                                 z3="0.655248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.005278"
                                 y3="2.694713"
                                 z3="-0.872165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.334969"
                                 y3="1.289041"
                                 z3="-2.341221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.766987"
                                 y3="-1.466067"
                                 z3="1.473116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-11.038524"
                                 y3="-1.895879"
                                 z3="-0.101101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.286632"
                                 y3="-2.465419"
                                 z3="1.415196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C19H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.27929999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4965362 0.0433023 0.0424512</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= 295 295 295 295 295 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 120930 LenC2= 16117 LenP2D= 48135.</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= 328 RedAO= T EigKep= 5.89D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 294 294 294 294 294 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.81945209971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.80819827743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011253822275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.44579728334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.637599005906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.53509357439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089296291052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.69192558606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156832011673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70209349872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010167912651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70457013002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002476631309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70489545379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325323769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70493192922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036475431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70493413390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002204680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502189301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087759107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502680063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004907614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502469132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002109303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502723127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002539945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502729394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502729485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502729490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502729503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.70502729490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000126</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">-1548.70502729</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.543879025164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.496748315385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.969821014805e+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=      345350 IEndB=      345350 NGot=   402653184 MDV=   402432387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432387 LenY=   402324362</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">-1.56902410e+00 1.92445046e+00 -5.02312933e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016231876 0.109986423 -0.009275713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966018 -0.083867714 0.157612117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056123588 -0.083763167 -0.149643522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003874855 0.004970326 -0.015354158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005971510 -0.012212823 0.065956994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028633115 0.042252916 0.009411562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005932183 -0.003819050 0.009137023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014413608 0.001069975 0.007845092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548590 -0.012198403 0.007482170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008641272 0.005057546 -0.001250380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005547845 -0.003146897 0.001951078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249075 0.005384503 -0.001797634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008380266 0.000752743 -0.001729239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054644198 0.018270387 -0.005431147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010102637 0.000042128 -0.014220452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007343772 -0.003288678 0.012760849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001502230 -0.002886747 -0.000042923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002388377 0.003740137 0.001778826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756152 -0.001476747 0.003715159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006766734 -0.000217284 0.009950856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786155 -0.001474477 0.003230795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018747463 0.008324893 -0.008733790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737168 -0.000443669 0.000436721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207732 0.002523192 -0.007910098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005717034 -0.001070872 0.002656294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006322989 0.009842155 -0.068407811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006802008 -0.000549117 -0.005983839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211107 0.005529577 -0.001366888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877283 0.003456335 0.001024866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579194 -0.001304541 0.001659740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020671 -0.001481061 0.000440708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282815 -0.000479425 0.000093855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289528 -0.000220349 -0.002391613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740989 -0.001166736 -0.002215796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609638 0.000655602 -0.000688927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001350973 0.000365321 -0.000724590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492584 0.000443975 0.001788305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007063008 -0.008212276 -0.004455566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000452096 -0.000798135 0.001370196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504951 -0.000398070 -0.002173802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000803118 0.000023705 -0.001453700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167926 -0.000277909 0.001312754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596813 0.000377679 0.001557134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758635 0.000235346 -0.002008442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936763 0.003442571 -0.000126951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001546905 0.003250329 -0.001250036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002496748 0.001628030 -0.004802912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905247 0.000122925 -0.003947724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267963 0.000390616 -0.001418301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175967 0.000239108 0.000638098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002553773 -0.000298019 0.001882137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005777006 -0.001155609 0.006495230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698638 -0.000303282 0.005961833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006275333 0.000108001 0.002654127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194838 -0.002944301 -0.006169867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004141361 -0.003031088 0.004171304</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.157612117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023835303</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78117011956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118583083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015711264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118174398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004086846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118611203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004368053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118626146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118626623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118626925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118626938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78118626940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1548.78118627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.541965727286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.373385627349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909569875805e+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=      345350 IEndB=      345350 NGot=   402653184 MDV=   402432387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432387 LenY=   402324362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="328">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-88.294275 -18.814372 -18.767556 -18.758943 -18.757611 -14.065216 -14.027490 -10.066351 -9.983638 -9.962012 -9.955217 -9.941866 -9.938995 -9.935467 -9.934624 -9.924411 -9.903559 -9.901200 -9.897956 -9.894577 -9.894280 -9.893913 -9.893179 -9.892636 -9.890291 -9.882797 -7.885233 -5.905012 -5.903533 -5.902368 -1.025136 -0.967667 -0.944400 -0.892613 -0.872552 -0.831374 -0.804254 -0.742459 -0.739406 -0.721251 -0.706332 -0.700274 -0.672288 -0.668368 -0.655698 -0.631461 -0.601439 -0.590961 -0.566158 -0.552860 -0.549592 -0.540775 -0.534667 -0.520464 -0.512913 -0.497330 -0.487908 -0.474225 -0.453395 -0.438036 -0.433302 -0.429401 -0.424007 -0.417802 -0.415891 -0.412846 -0.406582 -0.397489 -0.396085 -0.392450 -0.389475 -0.383647 -0.375952 -0.371448 -0.366540 -0.358820 -0.351085 -0.346275 -0.338406 -0.335996 -0.334128 -0.333371 -0.332256 -0.316199 -0.311309 -0.305746 -0.302261 -0.293469 -0.290998 -0.285587 -0.280545 -0.279757 -0.269068 -0.268661 -0.259672 -0.256101 -0.250665 -0.248198 -0.241372 -0.235349 -0.231247 -0.222751 -0.209857 -0.082345 -0.075447 -0.062215 -0.028190 -0.002512 0.004268 0.018468 0.034706 0.051638 0.057088 0.077543 0.081532 0.083890 0.090204 0.095555 0.097846 0.103404 0.103445 0.106943 0.115448 0.118166 0.123285 0.130611 0.135700 0.138840 0.140331 0.142496 0.144754 0.146016 0.147841 0.155283 0.161597 0.165779 0.169457 0.174615 0.175377 0.176924 0.181362 0.183520 0.185640 0.186331 0.191763 0.196926 0.202569 0.203810 0.208350 0.211092 0.211312 0.216008 0.219927 0.223905 0.231494 0.233169 0.241973 0.244192 0.246735 0.248392 0.253006 0.264324 0.272068 0.273922 0.275756 0.279600 0.288939 0.294901 0.296799 0.299922 0.301586 0.305112 0.312708 0.314595 0.318057 0.322658 0.327306 0.332300 0.335341 0.340412 0.345531 0.350014 0.354348 0.357575 0.358503 0.363697 0.368045 0.380076 0.382754 0.392939 0.394869 0.399230 0.407855 0.409095 0.411686 0.415000 0.428531 0.433863 0.436262 0.441562 0.445991 0.461253 0.469511 0.471013 0.477053 0.483375 0.484406 0.488444 0.493008 0.501024 0.515566 0.521378 0.524250 0.535037 0.553959 0.564988 0.583198 0.594166 0.598684 0.614033 0.618180 0.625814 0.636298 0.644925 0.660944 0.671537 0.683986 0.704916 0.714592 0.723753 0.732488 0.736809 0.774306 0.777803 0.785633 0.798897 0.806886 0.818051 0.823945 0.834814 0.845871 0.870468 0.873083 0.876135 0.889702 0.896825 0.912044 0.915435 0.929035 0.939513 0.950999 0.958024 0.973529 0.984963 0.989146 0.992933 0.993565 0.998038 1.010378 1.010731 1.028301 1.045571 1.052424 1.073915 1.075584 1.081141 1.090461 1.093133 1.109469 1.114066 1.123795 1.128552 1.141064 1.149854 1.154303 1.166585 1.168173 1.172762 1.180207 1.194983 1.208602 1.240093 1.248435 1.252168 1.302161 1.317166 1.341021 1.353932 1.371257 1.417492 1.425976 1.437222 1.452038 1.469999 1.484878 1.591758 1.687976 1.730828 5.079039 5.097563 5.161826 7.431028 22.266471 22.370912 22.460019 22.471727 22.526812 22.542991 22.553219 22.590168 22.592951 22.602437 22.607498 22.635214 22.658606 22.662014 22.666326 22.671505 22.679174 22.696326 22.757326 31.465597 31.476563 41.443751 41.454916 41.506541 41.524266 191.677592</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">121.098165 29.116170 29.117278 29.118815 29.119077 22.044375 22.047218 15.958816 15.957234 15.958900 15.953096 15.959646 15.954711 15.954645 15.954350 15.954259 15.957227 15.958292 15.957543 15.958441 15.958554 15.958420 15.958840 15.958527 15.957277 15.957717 18.407496 17.469772 17.475661 17.476970 2.408740 2.549781 2.775978 2.034169 2.842201 1.869141 1.588691 1.509336 1.403220 1.682573 1.621721 1.528444 1.461456 1.652945 1.571279 1.954879 1.824005 1.505141 1.834987 1.432912 1.375345 1.549031 1.476754 1.221900 1.318722 1.347075 1.589801 1.556023 1.875267 1.128184 1.563019 1.351664 1.439166 1.280130 1.451047 1.338637 1.313872 1.560452 1.201724 1.171544 1.134702 2.156206 1.366146 1.670517 1.264942 1.198417 1.181816 1.303052 1.307941 1.540098 1.182872 1.317564 1.260892 1.220478 1.459653 1.208562 1.394118 1.184650 1.338178 1.449460 1.027111 1.135097 1.462399 1.344455 2.114689 1.617747 1.586416 2.354668 2.174197 2.253377 2.325133 1.681907 1.926955 2.689039 2.509649 1.408195 2.646501 2.538617 2.746463 2.774196 2.176286 1.468067 1.223766 1.305289 1.010992 1.770804 1.309763 1.159168 1.185591 1.131379 1.081134 1.105810 1.756553 1.215938 1.190078 1.193516 1.204127 1.478495 1.420971 1.255451 1.224764 1.376849 0.922526 1.288336 1.620719 1.217763 1.549794 0.927983 1.443444 1.505699 1.313194 1.309377 1.330816 1.287503 1.463390 1.374336 1.218659 1.226193 1.319697 1.217596 1.165699 1.481502 1.265695 1.466292 1.341040 1.629130 1.557697 1.399165 1.537711 1.475799 1.793749 1.815087 1.619161 1.364329 1.305085 1.180451 1.343742 1.398843 1.411917 1.140776 1.511300 1.586793 1.493965 1.488677 1.476310 1.452844 1.696814 1.589175 1.701916 1.572677 1.550456 1.732843 1.778807 1.700408 1.691250 1.698503 1.913558 1.937932 1.857499 2.048975 1.959166 1.552258 1.961216 2.038478 1.629742 2.087682 2.690458 2.365344 2.140688 2.153432 2.307168 2.253683 2.132124 2.148878 2.367103 2.423278 2.240694 2.540561 2.443871 2.106145 2.130484 2.363930 2.403362 2.236186 2.290922 1.985646 2.591620 2.739240 2.664691 1.857497 2.560807 2.191138 2.059513 2.509254 2.235292 2.005505 2.156545 2.356605 2.009984 2.339749 2.468154 2.391449 2.531764 2.620795 2.522367 2.583780 2.791554 2.842885 2.714958 2.722882 2.883465 2.779627 2.789007 2.802358 2.608135 2.958231 2.843136 2.871855 2.914308 2.962105 3.000390 3.049091 3.042167 3.031165 2.706878 3.025086 2.935675 3.012963 3.040695 2.932736 3.079133 3.042603 3.013686 2.520160 3.019035 2.576579 3.143524 2.698295 2.614270 2.691487 2.737344 2.758900 2.630568 2.613511 2.634841 2.771002 2.648802 2.748252 2.632988 2.640601 2.858153 2.942898 2.786203 2.841195 2.849033 2.667030 3.034719 3.489923 2.991336 3.070206 3.288756 3.957272 3.395452 3.594017 3.242092 4.655595 4.941050 5.108309 13.873569 13.823921 13.869557 29.767138 57.407243 57.395255 57.421684 57.413674 57.409655 57.408843 57.407281 57.412692 57.406095 57.410701 57.395942 57.393183 57.369670 57.380140 57.378886 57.370423 57.387463 57.397271 57.384355 80.073151 80.072650 105.854901 105.852664 105.847188 105.843725 495.445834</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.541965727286D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11493.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T12:31:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     </module>
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="328">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">S 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">0.932686 -0.536945 -0.540579 -0.303302 -0.263438 -0.531725 -0.464639 -0.118159 -0.412484 -0.385591 -0.401377 -0.421207 -0.381505 -0.046185 -0.206435 -0.255487 -0.363389 -0.350825 -0.434016 -0.334478 -0.372915 0.502831 -0.355047 -0.309581 -0.693426 0.259745 0.250443 0.260929 0.191157 0.196861 0.221445 0.213021 0.185355 0.206974 0.207250 0.204771 0.193106 0.303311 0.277414 0.291738 0.188016 0.198085 0.195078 0.189521 0.230523 0.207616 0.235993 0.310357 0.194616 0.197205 0.235784 0.226572 0.335410 0.217164 0.209924 0.211832</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">-1.42999928e+00 2.17003775e+00 -5.13928313e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6347 5.5157 -1.3063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7335</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.8423 -175.3883 -162.2189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7834 9.6394 -4.9390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3075 -17.2385 -4.0690 14.7834 9.6394 -4.9390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4556 -105.5707 91.7319 -23.5808 71.8624 52.5988 3.4892 -23.7656 48.9188 -0.9725</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28690.9718 -1939.0043 -1185.5907 -461.2197 375.0148 -463.0520 24.1058 313.5050 -5.7059 -5554.4145 -5380.4486 -565.5078 -25.7246 138.2381 -114.1136</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1548.7811863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.018E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.825E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.8416204,-12.8163977,-3.0252227,10.9911179,7.1666849,-3.671997</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H30N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4299993 2.1700377 -0.5139283</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.49323248"
                        y3="-1.22540266"
                        z3="-0.60954244">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000112703 0.000150184 -0.000001372</array>
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               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H30N2O4S)]</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="3.49323"
                        y3="-1.2254"
                        z3="-0.60954"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53951"
                        y3="-1.88024"
                        z3="0.88918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.91775"
                        y3="-2.08147"
                        z3="-1.93021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.24482"
                        y3="1.67876"
                        z3="-1.17282"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.16756"
                        y3="0.78933"
                        z3="0.72849"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.52912"
                        y3="0.32814"
                        z3="-0.74796"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.11918"
                        y3="0.96926"
                        z3="-1.39419"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.83079"
                        y3="1.00972"
                        z3="0.55365"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.96793"
                        y3="0.33997"
                        z3="1.37423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.17978"
                        y3="2.48791"
                        z3="0.22466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.34406"
                        y3="0.47621"
                        z3="0.67823"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.55638"
                        y3="2.62142"
                        z3="-0.47028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.67769"
                        y3="1.95518"
                        z3="0.36444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7637"
                        y3="-0.53285"
                        z3="-0.82891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.38049"
                        y3="-0.0785"
                        z3="-2.10257"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.90058"
                        y3="-0.52556"
                        z3="0.27731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.70427"
                        y3="0.76067"
                        z3="0.30335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-8.58405"
                        y3="-0.50937"
                        z3="0.26186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.07504"
                        y3="0.41798"
                        z3="-2.26053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.40846"
                        y3="-0.02669"
                        z3="0.11718"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.35538"
                        y3="0.57137"
                        z3="-0.43082"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.82397"
                        y3="0.45259"
                        z3="-1.15565"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-9.93673"
                        y3="-0.33762"
                        z3="0.99019"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.50161"
                        y3="1.84416"
                        z3="-0.38372"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.80791"
                        y3="-1.61142"
                        z3="0.94298"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.16518"
                        y3="1.10392"
                        z3="-0.48656"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.89275"
                        y3="0.98745"
                        z3="1.14133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.71132"
                        y3="-0.71859"
                        z3="1.56072"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01355"
                        y3="0.84153"
                        z3="2.36235"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.19641"
                        y3="3.04982"
                        z3="1.18081"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.37922"
                        y3="2.91714"
                        z3="-0.40424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.12785"
                        y3="0.03126"
                        z3="1.3200"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.35726"
                        y3="-0.11262"
                        z3="-0.26443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.51182"
                        y3="2.15456"
                        z3="-1.47567"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.78645"
                        y3="3.69134"
                        z3="-0.63442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.64519"
                        y3="2.0257"
                        z3="-0.16897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.79582"
                        y3="2.50867"
                        z3="1.3192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.38185"
                        y3="-0.00692"
                        z3="-1.23931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.07679"
                        y3="-0.12112"
                        z3="-2.94517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.24393"
                        y3="-0.91879"
                        z3="1.23979"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.26187"
                        y3="1.60624"
                        z3="-0.1512"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.51562"
                        y3="1.03941"
                        z3="1.36075"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.02823"
                        y3="-1.35491"
                        z3="0.71734"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.77156"
                        y3="-0.79274"
                        z3="-0.79487"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.79335"
                        y3="-0.25999"
                        z3="0.03555"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.54077"
                        y3="0.29615"
                        z3="-1.48732"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.25088"
                        y3="0.77898"
                        z3="-3.24332"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.10633"
                        y3="-0.0063"
                        z3="0.95618"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.49127"
                        y3="0.50863"
                        z3="0.53537"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.74877"
                        y3="-0.05521"
                        z3="2.04617"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.23222"
                        y3="2.10685"
                        z3="0.65525"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.00528"
                        y3="2.69471"
                        z3="-0.87217"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.33497"
                        y3="1.28904"
                        z3="-2.34122"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.76699"
                        y3="-1.46607"
                        z3="1.47312"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-11.03852"
                        y3="-1.89588"
                        z3="-0.1011"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.28663"
                        y3="-2.46542"
                        z3="1.4152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C19H30N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.27929999999975</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/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/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-24708.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=000270116-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">000270116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000227 0.000046 0.075000 0.023135</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">-1.111677e-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">2373.0687909526</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H30N2O4S</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="3.594238"
                                 y3="1.626105"
                                 z3="0.356409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.591132"
                                 y3="2.312139"
                                 z3="-1.129006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.012761"
                                 y3="2.469664"
                                 z3="1.687008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.028273"
                                 y3="-1.555293"
                                 z3="0.992736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.016447"
                                 y3="-0.591025"
                                 z3="-0.90804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.68513"
                                 y3="0.106939"
                                 z3="0.444757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.924591"
                                 y3="-0.777123"
                                 z3="1.192069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.986609"
                                 y3="-0.537478"
                                 z3="-0.875688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.085194"
                                 y3="0.187643"
                                 z3="-1.701712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.39195"
                                 y3="-2.008991"
                                 z3="-0.583443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.477458"
                                 y3="0.08524"
                                 z3="-1.032497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.784565"
                                 y3="-2.108636"
                                 z3="0.084753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.867201"
                                 y3="-1.38729"
                                 z3="-0.755191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.893702"
                                 y3="0.86974"
                                 z3="0.591167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.549216"
                                 y3="0.376873"
                                 z3="1.861571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.011633"
                                 y3="0.854766"
                                 z3="-0.499918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.543104"
                                 y3="-0.728206"
                                 z3="-0.404264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-8.465053"
                                 y3="0.509475"
                                 z3="-0.321331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.264606"
                                 y3="-0.167631"
                                 z3="2.031696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.276445"
                                 y3="0.307699"
                                 z3="-0.327612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.18855"
                                 y3="-0.507055"
                                 z3="0.31031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.652358"
                                 y3="-0.21118"
                                 z3="0.941986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-9.823892"
                                 y3="0.30561"
                                 z3="-1.029636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.292598"
                                 y3="-1.748279"
                                 z3="0.222161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.737279"
                                 y3="1.547239"
                                 z3="-0.941058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.981469"
                                 y3="-0.929696"
                                 z3="0.300013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.03796"
                                 y3="-0.535932"
                                 z3="-1.446527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.789114"
                                 y3="1.240205"
                                 z3="-1.86179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.130264"
                                 y3="-0.292069"
                                 z3="-2.700636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.410692"
                                 y3="-2.550659"
                                 z3="-1.551166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.618002"
                                 y3="-2.478266"
                                 z3="0.050143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.233873"
                                 y3="0.569896"
                                 z3="-1.678337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.487358"
                                 y3="0.655105"
                                 z3="-0.078222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.742065"
                                 y3="-1.663909"
                                 z3="1.100212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.054115"
                                 y3="-3.173027"
                                 z3="0.222714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.845964"
                                 y3="-1.434928"
                                 z3="-0.240115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.987107"
                                 y3="-1.917048"
                                 z3="-1.723105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.53454"
                                 y3="0.461417"
                                 z3="0.928164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.258647"
                                 y3="0.426667"
                                 z3="2.69274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.323968"
                                 y3="1.278933"
                                 z3="-1.45983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.063128"
                                 y3="-1.601558"
                                 z3="0.042225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.364011"
                                 y3="-0.978936"
                                 z3="-1.470301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.946834"
                                 y3="1.382768"
                                 z3="-0.768723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.643191"
                                 y3="0.76488"
                                 z3="0.744114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.663833"
                                 y3="0.352498"
                                 z3="-0.148372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.36429"
                                 y3="-0.259715"
                                 z3="1.37532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.031046"
                                 y3="-0.559397"
                                 z3="3.012265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.988135"
                                 y3="0.2800"
                                 z3="-1.154702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.340834"
                                 y3="-0.568318"
                                 z3="-0.582947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.645336"
                                 y3="0.051165"
                                 z3="-2.094324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.03304"
                                 y3="-1.980539"
                                 z3="-0.826516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.757948"
                                 y3="-2.625422"
                                 z3="0.701497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.112261"
                                 y3="-1.123166"
                                 z3="2.135859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.70016"
                                 y3="1.37941"
                                 z3="-1.457476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.958747"
                                 y3="1.802493"
                                 z3="0.112512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.254161"
                                 y3="2.428114"
                                 z3="-1.404403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a53" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C19H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.27929999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4965362 0.0433023 0.0424512</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= 24310 NPrTT= 120930 LenC2= 16117 LenP2D= 48135.</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= 328 RedAO= T EigKep= 5.89D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 294 294 294 294 294 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.85333166213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.41859724781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.434734414318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.75251174826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333914500447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.44045907576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312052672506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.67949704528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.239037969518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.51061139305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168885652221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.76246577892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251854385864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.77465052043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012184741507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78021295478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005562434356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78083950934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000626554563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78087779619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038286849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78088553539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007739201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78108496017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199424775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78108568063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000720456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78107933893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006341698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78108942830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010089374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109004121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000612910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109009001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109009214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109009245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109009248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.78109009239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000097</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">-1548.78109009</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.541966248375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.373386178830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909570049410e+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=      345898 IEndB=      345898 NGot=   402653184 MDV=   402431839</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431839 LenY=   402323814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652292 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= 540000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 5.06D+02 9.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.56D+02 3.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 5.97D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.81D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 3.54D-08 1.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 3.36D-12 1.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.36D-15 4.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 778 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 274.98 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">392.074 19.690 210.102 0.738 -6.211 222.753</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">521.461 57.170 387.121 24.405 -30.773 508.070</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">PT8176.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T13:06:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.29426 -18.81438 -18.76756 -18.75893 -18.75760 -14.06522 -14.02748 -10.06635 -9.98364 -9.96201 -9.95521 -9.94186 -9.93900 -9.93547 -9.93463 -9.92441 -9.90356 -9.90119 -9.89795 -9.89457 -9.89428 -9.89391 -9.89317 -9.89263 -9.89028 -9.88279 -7.88522 -5.90500 -5.90353 -5.90236 -1.02514 -0.96767 -0.94440 -0.89261 -0.87255 -0.83137 -0.80425 -0.74245 -0.73940 -0.72125 -0.70633 -0.70027 -0.67229 -0.66837 -0.65570 -0.63146 -0.60144 -0.59096 -0.56616 -0.55286 -0.54959 -0.54078 -0.53467 -0.52046 -0.51291 -0.49733 -0.48791 -0.47422 -0.45339 -0.43804 -0.43330 -0.42940 -0.42400 -0.41780 -0.41589 -0.41284 -0.40658 -0.39749 -0.39608 -0.39245 -0.38947 -0.38364 -0.37595 -0.37145 -0.36654 -0.35882 -0.35109 -0.34627 -0.33841 -0.33600 -0.33413 -0.33337 -0.33226 -0.31620 -0.31131 -0.30575 -0.30226 -0.29347 -0.29100 -0.28559 -0.28054 -0.27976 -0.26907 -0.26866 -0.25967 -0.25610 -0.25066 -0.24820 -0.24137 -0.23535 -0.23124 -0.22275 -0.20985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.08234 -0.07545 -0.06222 -0.02819 -0.00251 0.00428 0.01849 0.03471 0.05164 0.05709 0.07754 0.08153 0.08389 0.09020 0.09556 0.09786 0.10341 0.10345 0.10695 0.11545 0.11817 0.12329 0.13062 0.13570 0.13884 0.14033 0.14250 0.14476 0.14602 0.14784 0.15529 0.16160 0.16577 0.16946 0.17462 0.17538 0.17692 0.18136 0.18352 0.18564 0.18633 0.19176 0.19693 0.20257 0.20381 0.20836 0.21110 0.21131 0.21601 0.21993 0.22390 0.23150 0.23317 0.24198 0.24420 0.24674 0.24839 0.25301 0.26432 0.27208 0.27393 0.27576 0.27960 0.28894 0.29490 0.29681 0.29993 0.30159 0.30511 0.31272 0.31460 0.31806 0.32268 0.32732 0.33230 0.33535 0.34043 0.34555 0.35002 0.35436 0.35759 0.35852 0.36371 0.36805 0.38007 0.38276 0.39295 0.39486 0.39926 0.40786 0.40910 0.41168 0.41499 0.42854 0.43387 0.43627 0.44157 0.44599 0.46127 0.46951 0.47102 0.47706 0.48338 0.48440 0.48845 0.49301 0.50103 0.51558 0.52138 0.52426 0.53504 0.55395 0.56500 0.58320 0.59417 0.59869 0.61404 0.61819 0.62582 0.63629 0.64494 0.66096 0.67155 0.68398 0.70493 0.71460 0.72376 0.73251 0.73682 0.77431 0.77781 0.78564 0.79890 0.80689 0.81806 0.82395 0.83483 0.84587 0.87049 0.87310 0.87614 0.88972 0.89683 0.91204 0.91544 0.92904 0.93952 0.95101 0.95802 0.97353 0.98497 0.98915 0.99294 0.99357 0.99804 1.01038 1.01073 1.02831 1.04558 1.05242 1.07391 1.07558 1.08114 1.09046 1.09313 1.10947 1.11407 1.12380 1.12857 1.14107 1.14986 1.15431 1.16659 1.16817 1.17277 1.18021 1.19498 1.20860 1.24010 1.24843 1.25217 1.30217 1.31718 1.34102 1.35394 1.37126 1.41749 1.42598 1.43723 1.45205 1.47000 1.48488 1.59177 1.68797 1.73082 5.07905 5.09757 5.16183 7.43104 22.26647 22.37091 22.46003 22.47173 22.52681 22.54299 22.55322 22.59017 22.59296 22.60244 22.60750 22.63522 22.65861 22.66202 22.66633 22.67151 22.67918 22.69633 22.75733 31.46561 31.47656 41.44376 41.45492 41.50653 41.52426 191.67760</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.932855 -0.537004 -0.540617 -0.303286 -0.263437 -0.531841 -0.464637 -0.118023 -0.412470 -0.385556 -0.401292 -0.421148 -0.381511 -0.046123 -0.206459 -0.255524 -0.363346 -0.350789 -0.434044 -0.334481 -0.372909 0.502813 -0.355025 -0.309521 -0.693393 0.259744 0.250404 0.260907 0.191134 0.196834 0.221431 0.213008 0.185320 0.206939 0.207238 0.204762 0.193083 0.303296 0.277408 0.291736 0.187995 0.198071 0.195057 0.189506 0.230517 0.207603 0.235986 0.310372 0.194599 0.197192 0.235772 0.226553 0.335412 0.217158 0.209911 0.211820</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.932855 -0.537004 -0.540617 -0.303286 -0.263437 -0.228545 -0.129225 0.132381 0.039571 0.032709 -0.002964 -0.006972 0.016334 -0.046123 0.070949 0.036213 0.022720 0.033773 -0.198057 -0.024109 0.065210 0.502813 0.036766 0.152805 -0.054504 0.259744</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">-1.34537277e+00 -2.22820818e+00 4.93479817e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.92074113e+02 1.96903531e+01 2.10101652e+02 7.37961165e-01 -6.21139801e+00 2.22753351e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9106 -1.1613 0.0001 0.0010 0.0017 4.5724 12.6784 14.4556 17.7317</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">10.6897 13.2157 17.4786 26.3063 33.9944 43.3947 51.3407 61.0560 74.9643 83.2294 92.5059 101.7675 114.6513 121.3842 130.3841 134.5581 151.9906 178.9290 189.7274 208.6193 231.0264 240.9982 248.0767 259.3626 269.1202 293.8319 299.4385 334.9680 351.0282 369.7481 381.4181 394.6044 409.5274 413.9728 418.9992 427.4667 463.9030 465.7584 506.1178 510.6407 533.9747 614.6152 621.7306 647.1480 652.0505 677.2896 705.3847 727.0202 728.0968 751.4457 770.3399 774.9909 795.2352 798.6646 820.3591 824.6449 825.4117 829.7246 863.2165 872.4172 875.9742 882.2692 889.8111 900.9841 923.7102 931.9328 952.3696 956.4502 988.0340 991.3707 998.3452 1000.3210 1009.2980 1011.3753 1042.2519 1044.0112 1049.4892 1056.8381 1068.3916 1085.3601 1086.4326 1109.0831 1120.2812 1121.8563 1138.4503 1149.2718 1162.6685 1169.8809 1185.3508 1205.1055 1228.1640 1238.5950 1253.1911 1255.6258 1262.4585 1264.8603 1267.2492 1283.9155 1288.5255 1292.8958 1294.4649 1297.3588 1299.6242 1327.4304 1334.0574 1341.0747 1341.5083 1346.7892 1352.5832 1355.5579 1368.7340 1379.6128 1384.7472 1389.2057 1409.8693 1449.7962 1455.2370 1461.1257 1466.1910 1467.4910 1471.9699 1472.7455 1474.9383 1475.7200 1477.4654 1483.4522 1484.6198 1489.6600 1514.3516 1599.0499 1603.1389 1663.5309 2956.0990 2956.1089 2960.5426 2966.7834 2969.8463 2973.4715 2973.6964 2977.8153 2979.2174 2990.4682 2993.9719 3009.9672 3010.8368 3023.5733 3031.1670 3031.7952 3033.2737 3040.5662 3053.8625 3054.1725 3058.9783 3070.1379 3073.0305 3102.7874 3129.9509 3156.5306 3169.9818 3191.8272 3349.8752 3540.2049</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.5443 4.7512 4.1505 4.0272 4.2173 1.6300 4.8613 3.8085 5.4572 4.8501 4.4503 3.8407 3.1512 2.1684 2.5718 5.0795 4.4069 7.5238 6.3995 3.1404 1.1452 3.9737 3.3128 4.0172 3.8303 4.6597 3.3151 5.9058 2.8481 4.4223 3.9243 3.1323 3.2684 3.0991 2.8605 6.1109 3.9313 2.1066 3.6837 4.0845 2.9763 6.8249 1.8246 3.8466 1.5904 5.5393 4.4752 3.4154 1.0687 1.1006 3.3954 1.5052 10.8956 1.2235 2.5083 3.5058 1.4915 1.7000 2.4066 1.3936 2.0010 2.0948 1.5084 2.9079 1.4114 10.3814 1.3974 2.0251 3.5506 1.5606 1.3212 3.4711 2.7234 3.8452 1.4301 3.6212 1.7805 2.3928 2.8173 2.2180 1.7239 1.0798 2.1952 1.4477 2.1620 1.6349 3.1042 1.9524 1.1269 1.4509 1.2612 1.2761 1.3463 1.2653 1.2747 1.8363 1.3569 1.0624 1.4940 1.1713 1.1693 1.3436 1.1718 1.3263 1.4421 1.4100 1.5059 1.4561 1.4284 1.6309 1.5001 1.2372 3.3036 1.2156 4.4517 1.0861 1.0906 1.0870 1.0669 1.0737 1.0825 1.0861 1.1082 2.0608 1.0439 1.0801 1.0876 1.0945 2.4323 6.1260 5.7594 7.6881 1.0586 1.0682 1.0589 1.0619 1.0592 1.0363 1.0633 1.0632 1.0647 1.0638 1.0928 1.1012 1.0845 1.0580 1.0966 1.0944 1.1040 1.1005 1.0992 1.1037 1.1001 1.1007 1.0993 1.1085 1.0902 1.0909 1.0955 1.0950 1.0738 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0003 0.0005 0.0007 0.0016 0.0029 0.0018 0.0075 0.0084 0.0181 0.0198 0.0224 0.0234 0.0244 0.0188 0.0258 0.0542 0.0600 0.1419 0.1357 0.0805 0.0360 0.1360 0.1201 0.1592 0.1634 0.2370 0.1751 0.3904 0.2068 0.3562 0.3364 0.2874 0.3230 0.3129 0.2959 0.6579 0.4985 0.2693 0.5559 0.6275 0.5000 1.5190 0.4155 0.9492 0.3984 1.4971 1.3120 1.0636 0.3338 0.3662 1.1871 0.5326 4.0597 0.4598 0.9946 1.4047 0.5987 0.6896 1.0565 0.6249 0.9046 0.9607 0.7037 1.3908 0.7095 5.3122 0.7468 1.0915 2.0422 0.9037 0.7758 2.0464 1.6345 2.3174 0.9153 2.3255 1.1554 1.5746 1.8947 1.5395 1.1989 0.7826 1.6232 1.0735 1.6509 1.2723 2.4724 1.5743 0.9329 1.2415 1.1209 1.1535 1.2457 1.1753 1.1970 1.7309 1.2839 1.0318 1.4615 1.1536 1.1544 1.3324 1.1661 1.3769 1.5122 1.4941 1.5968 1.5561 1.5397 1.7657 1.6558 1.3874 3.7323 1.3822 5.2135 1.3451 1.3608 1.3672 1.3513 1.3623 1.3819 1.3880 1.4204 2.6442 1.3426 1.4004 1.4124 1.4310 3.2864 9.2290 8.7211 12.5352 5.4502 5.4999 5.4683 5.5070 5.5045 5.3981 5.5401 5.5549 5.5677 5.6052 5.7716 5.8780 5.7922 5.6988 5.9364 5.9268 5.9845 5.9943 6.0397 6.0656 6.0653 6.1129 6.1166 6.2875 6.2926 6.4040 6.4862 6.5729 7.0996 7.9465</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.1432 0.8706 0.4743 0.0240 2.0645 0.2090 0.1427 0.1492 1.1644 2.7536 1.8653 0.6599 0.4337 0.2283 0.3913 1.2035 1.0510 2.5548 0.3173 3.5292 0.0652 0.7812 3.7138 0.7867 6.1518 9.3242 48.9308 27.8182 6.3831 10.9110 1.9794 5.1582 4.9353 0.7094 1.9900 28.4747 73.3843 30.6721 7.8630 24.0141 88.4159 1.0513 18.5681 22.6049 21.3236 17.2047 49.5281 0.7633 12.6509 0.4640 48.9858 5.8060 87.8334 6.8157 50.9895 48.3197 41.4718 2.5023 13.3676 47.0986 27.6464 2.6155 4.1542 3.5456 18.4557 49.8284 1.0746 11.2949 29.7253 22.3942 0.9713 161.3595 14.1123 72.7195 1.3389 84.7978 0.2261 24.4884 21.2276 0.3833 0.3477 2.6926 52.3185 12.0920 13.1215 4.5414 578.3480 44.5880 15.1764 3.5472 10.2683 10.5206 7.1405 5.9669 6.6055 8.4859 12.5065 1.2780 6.0563 0.4472 4.2270 29.6986 0.3118 1.1405 0.2808 0.2865 2.1277 1.7744 0.8211 0.9293 74.4189 9.5640 156.3177 11.0507 28.5040 8.6162 13.1572 7.7777 0.6403 0.6426 19.3574 7.1203 1.1211 1.9509 11.8979 3.8964 18.1744 23.0108 759.2519 79.4354 137.8364 179.4664 2.7267 22.8881 6.3553 41.2695 93.0562 36.0153 26.2828 5.6034 37.2699 21.0728 6.0636 0.5019 36.7638 49.8172 64.8728 62.9253 36.1475 68.4738 13.8186 37.6855 48.1037 90.5625 54.2970 29.6741 13.4652 4.7630 3.2287 4.9864 19.2826 38.2645</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        y3="0.452592"
                        z3="-1.155645"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-9.936725"
                        y3="-0.337617"
                        z3="0.99019"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.501607"
                        y3="1.844163"
                        z3="-0.383724"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.807911"
                        y3="-1.611419"
                        z3="0.942984"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.165175"
                        y3="1.103916"
                        z3="-0.486559"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.892747"
                        y3="0.987449"
                        z3="1.141328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.711318"
                        y3="-0.718586"
                        z3="1.560719"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.013552"
                        y3="0.841529"
                        z3="2.362346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.196409"
                        y3="3.04982"
                        z3="1.180811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.379222"
                        y3="2.917136"
                        z3="-0.40424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.127845"
                        y3="0.031261"
                        z3="1.320001"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.357263"
                        y3="-0.11262"
                        z3="-0.264428"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.511824"
                        y3="2.154564"
                        z3="-1.475669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.786449"
                        y3="3.691343"
                        z3="-0.634416"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.645186"
                        y3="2.025697"
                        z3="-0.168971"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.795821"
                        y3="2.508668"
                        z3="1.3192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.381848"
                        y3="-0.00692"
                        z3="-1.239306"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.076791"
                        y3="-0.121121"
                        z3="-2.945169"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.243934"
                        y3="-0.918794"
                        z3="1.23979"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.261872"
                        y3="1.606235"
                        z3="-0.1512"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.515624"
                        y3="1.039414"
                        z3="1.360748"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.02823"
                        y3="-1.354914"
                        z3="0.717344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.771561"
                        y3="-0.792735"
                        z3="-0.794869"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.79335"
                        y3="-0.259991"
                        z3="0.035554"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.540768"
                        y3="0.296153"
                        z3="-1.487322"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.250877"
                        y3="0.778982"
                        z3="-3.243317"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.106325"
                        y3="-0.006304"
                        z3="0.956178"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.491275"
                        y3="0.508626"
                        z3="0.535374"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.748772"
                        y3="-0.055207"
                        z3="2.046174"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.232219"
                        y3="2.106854"
                        z3="0.655248"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.005278"
                        y3="2.694713"
                        z3="-0.872165"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.334969"
                        y3="1.289041"
                        z3="-2.341221"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.766987"
                        y3="-1.466067"
                        z3="1.473116"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-11.038524"
                        y3="-1.895879"
                        z3="-0.101101"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.286632"
                        y3="-2.465419"
                        z3="1.415196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.27929999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H30N2O4S/c1-2-3-4-8-15-25-19(22)20-16-11-13-18(14-12-16)26(23,24)21-17-9-6-5-7-10-17/h11-14,17,20-21H,2-10,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,18,17,13,11,12,21,9,10,19,20,15,16,24,22,8,14,26,7,6,5,2,3,4,1/E:(6,7)(9,10)(11,12)(13,14)(23,24)/CRV:11.3,12.3,13.3,14.3,16.3,18.3,19.3,22.1,23.1,24.1/rA:56SO1O1OO1NNCCCCCCC3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;;s17;s15;s16;s17;s7s19s20;s18;s4s21;s23;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s17;s18;s18;s21;s21;s19;s20;s23;s23;s24;s24;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
