<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.6017"
                        y3="-2.5300"
                        z3="0.3292"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0153"
                        y3="1.8575"
                        z3="0.1115"/>
                  <atom elementType="O" id="a3" x3="1.5569" y3="1.5504" z3="1.9595"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.4121"
                        y3="0.0740"
                        z3="0.0777"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1958"
                        y3="0.3747"
                        z3="-0.0059"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.0538"
                        y3="-1.4646"
                        z3="0.0838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0100"
                        y3="-0.3281"
                        z3="0.4363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1180"
                        y3="-1.6728"
                        z3="-0.2901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1291"
                        y3="0.6402"
                        z3="0.1649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7607"
                        y3="-1.2602"
                        z3="0.1544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0951"
                        y3="-2.5773"
                        z3="-0.1556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6139"
                        y3="0.7613"
                        z3="-0.0962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.6020"
                        y3="-0.2235"
                        z3="-0.0792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4131"
                        y3="-3.4689"
                        z3="-1.1780"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8863"
                        y3="-2.5122"
                        z3="0.9895"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9357"
                        y3="2.1180"
                        z3="-0.2578"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8745"
                        y3="1.2655"
                        z3="0.8078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.9542"
                        y3="0.1354"
                        z3="-0.2231"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.2856"
                        y3="2.4584"
                        z3="-0.4013"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.5271"
                        y3="-4.2993"
                        z3="-1.0547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0003"
                        y3="-3.3426"
                        z3="1.1127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.2807"
                        y3="1.4844"
                        z3="-0.3836"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.0573"
                        y3="1.9250"
                        z3="0.1969"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.3206"
                        y3="-4.2361"
                        z3="0.0905"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.4405"
                        y3="3.1667"
                        z3="0.6599"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.7350"
                        y3="1.2746"
                        z3="-0.8133"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.5511"
                        y3="3.7860"
                        z3="0.0868"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.8457"
                        y3="1.8939"
                        z3="-1.3863"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.2537"
                        y3="3.1496"
                        z3="-0.9363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0527"
                        y3="-0.4466"
                        z3="1.5268"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2754"
                        y3="-1.4762"
                        z3="-1.3600"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.4391"
                        y3="0.2895"
                        z3="-0.9874"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8031"
                        y3="-3.5282"
                        z3="-2.0753"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6607"
                        y3="-1.8501"
                        z3="1.8184"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1804"
                        y3="2.8950"
                        z3="-0.2749"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.7342"
                        y3="-0.6195"
                        z3="-0.2118"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5607"
                        y3="3.5025"
                        z3="-0.5280"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.7764"
                        y3="-4.9953"
                        z3="-1.8503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.6155"
                        y3="-3.2976"
                        z3="2.0066"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.3217"
                        y3="1.7749"
                        z3="-0.4966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.1872"
                        y3="-4.8836"
                        z3="0.1871"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.9013"
                        y3="3.6778"
                        z3="1.4519"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.4712"
                        y3="0.2833"
                        z3="-1.1672"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8684"
                        y3="4.7640"
                        z3="0.4365"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.3982"
                        y3="1.3954"
                        z3="-2.1775"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.1195"
                        y3="3.6311"
                        z3="-1.3814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C 23 H 17 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.3299999999997</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/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2209.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=000178431.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">8 10 9 17 9 10 12 7 17 32 10 13 8 9 30 11 31 14 15 13 16 18 20 33 21 34 19 35 23 22 36 22 37 24 38 24 39 40 25 26 41 27 42 28 43 29 44 29 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.822 1.7281 1.2238 1.2282 1.4051 1.3811 1.3953 1.4476 1.3843 1.0148 1.3111 1.3665 1.5337 1.5195 1.0978 1.5192 1.0991 1.3933 1.3934 1.3952 1.4037 1.4064 1.3949 1.0866 1.3949 1.0846 1.3995 1.0837 1.4856 1.3972 1.0855 1.3926 1.0871 1.3947 1.0861 1.3949 1.0861 1.0867 1.3795 1.3794 1.0861 1.3948 1.0859 1.3948 1.0851 1.3948 1.086 1.3949 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 9 9 10 7 7 17 10 5 5 5 8 8 9 1 1 1 7 7 11 2 2 4 1 1 4 8 8 14 4 4 13 6 6 12 11 11 20 11 11 21 12 12 19 3 3 5 13 13 22 16 16 22 14 14 24 15 15 24 18 18 19 17 17 25 20 20 21 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">10 10 12 12 17 32 32 13 8 9 30 9 30 30 7 11 31 11 31 31 4 7 7 4 6 6 14 15 15 13 16 16 12 18 18 20 33 33 21 34 34 19 35 35 5 23 23 22 36 36 22 37 37 24 38 38 24 39 39 19 40 40 25 26 26 21 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">99.5595 128.0464 126.5632 105.3885 122.308 116.8129 120.3318 105.0994 110.4473 104.4857 108.9047 114.3031 112.2777 105.985 108.6308 109.8804 107.3613 114.4215 108.4303 107.8804 118.8838 124.8877 116.0286 123.1051 123.5312 113.3636 119.8864 119.8927 120.2209 105.1172 133.4636 121.4184 111.0029 129.0258 119.9711 119.8908 120.8458 119.2634 119.8846 122.5805 117.5182 117.9054 122.3443 119.7503 125.0079 119.2418 115.7404 118.8696 120.8182 120.3122 121.1862 119.3155 119.4983 119.9986 120.0043 119.997 119.9983 120.0268 119.9741 120.6491 119.5984 119.7525 118.8628 118.8798 122.2573 120.0067 119.9992 119.994 118.8774 122.0393 119.0824 118.8632 123.3764 117.7241 119.9941 120.0119 119.994 120.0053 120.0348 119.9581 120.0027 119.9935 120.0037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">10 10 10 8 8 10 10 12 12 9 9 12 12 9 9 10 10 17 17 17 32 32 32 7 7 32 32 13 13 10 10 5 5 5 9 9 9 30 30 30 5 5 8 8 30 30 1 1 7 7 31 31 8 8 15 15 8 8 14 14 4 4 16 16 4 4 13 13 6 6 12 12 11 11 33 33 11 11 34 34 12 12 35 35 3 3 5 5 13 13 36 36 16 16 37 37 14 14 38 38 15 15 39 39 17 17 26 26 17 17 25 25 23 23 42 42 23 23 43 43 25 25 44 44 26 26 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">8 8 8 10 10 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 17 17 17 17 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">7 11 31 4 6 2 7 2 7 1 6 1 6 13 16 13 16 8 9 30 8 9 30 3 23 3 23 1 4 12 18 1 11 31 1 11 31 1 11 31 2 4 2 4 2 4 14 15 14 15 14 15 20 33 20 33 21 34 21 34 6 18 6 18 19 35 19 35 22 36 22 36 24 38 24 38 24 39 24 39 22 37 22 37 25 26 25 26 19 40 19 40 18 40 18 40 21 41 21 41 20 41 20 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">50.5755 176.4401 -66.487 -21.3009 158.8193 -177.9793 -2.865 1.4459 176.5602 -2.1764 177.7144 178.3025 -1.8067 -178.2019 1.4633 1.3285 -179.0062 -151.6277 85.0064 -27.8934 36.8391 -86.5269 160.5733 0.0024 -178.8408 171.2454 -7.5978 -178.6536 1.4562 -0.5282 179.3399 178.7401 55.5642 -64.8832 -63.7899 173.0342 52.5868 56.9765 -66.1994 173.3532 -25.7233 159.4928 -146.5583 38.6578 89.244 -85.5399 87.5232 -92.5002 -149.9773 29.9993 -29.225 150.7517 179.9887 -0.0305 0.0121 179.9929 -179.9866 1.538 -0.0101 -178.4854 -0.5372 179.5811 179.7475 -0.1342 -179.5641 0.4837 0.0572 -179.895 -179.76 0.1473 0.0978 -179.9949 -0.0091 179.9708 -179.9902 -0.0103 0.005 -179.6677 178.5564 -1.1163 0.0547 -179.9935 -179.9917 -0.04 -25.8872 154.0842 153.0269 -27.0017 0.0122 179.9517 -179.8956 0.0439 -0.0898 179.9708 179.9586 0.0192 0.0041 179.9174 -179.9759 -0.0626 -0.002 -179.9153 179.6708 -0.2425 179.985 -0.3523 0.0146 179.6773 -179.979 -2.2229 -0.0086 177.7475 -0.01 179.9407 -179.6829 0.2678 -0.0019 179.5052 -177.8851 1.622 0.0 -179.8965 -179.9508 0.1528 0.006 179.9025 -179.5014 0.395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">271</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 22578 NPrTT= 116099 LenC2= 18473 LenP2D= 56346.</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= 332 RedAO= T EigKep= 5.95D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 12 out of a maximum of 271</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00222 0.00593 0.00786 0.00944 0.01023 0.01480 0.01634 0.01723 0.01879 0.01923 0.01934 0.01962 0.02060 0.02064 0.02069 0.02088 0.02115 0.02137 0.02141 0.02144 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02162 0.02166 0.02169 0.02197 0.02206 0.02251 0.02283 0.02355 0.02731 0.03057 0.04051 0.04469 0.04855 0.05303 0.06228 0.06938 0.08827 0.14349 0.14492 0.15244 0.15909 0.15972 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16016 0.16053 0.16527 0.18724 0.19421 0.21697 0.21963 0.21997 0.22001 0.22009 0.22017 0.22464 0.23124 0.23545 0.23566 0.23917 0.24501 0.24963 0.24982 0.25042 0.25163 0.25360 0.26217 0.28407 0.29608 0.29988 0.30189 0.33665 0.33835 0.33996 0.35147 0.35196 0.35204 0.35246 0.35269 0.35270 0.35271 0.35273 0.35276 0.35280 0.35332 0.35433 0.35563 0.35605 0.36453 0.38696 0.40009 0.41446 0.42074 0.42237 0.42474 0.42733 0.43129 0.43442 0.44140 0.45167 0.45372 0.45685 0.45800 0.46407 0.46471 0.46499 0.46502 0.46679 0.46698 0.47069 0.48022 0.48769 0.48935 0.50804 0.60225 0.89061 0.92808</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65444340D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00128245 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000049 0.00000049</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="261">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000090 0.000017 0.007252 0.001282</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">-2.487124e-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">8 10 9 17 9 10 12 7 17 32 10 13 8 9 30 11 31 14 15 13 16 18 20 33 21 34 19 35 23 22 36 22 37 24 38 24 39 40 25 26 41 27 42 28 43 29 44 29 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.941 1.7966 1.26 1.2726 1.4076 1.4433 1.4317 1.4585 1.3962 1.0233 1.3253 1.4249 1.5607 1.5466 1.1117 1.5126 1.1049 1.4186 1.4192 1.4306 1.4057 1.408 1.4119 1.0972 1.4111 1.0949 1.4159 1.0912 1.5012 1.4137 1.0935 1.4211 1.0953 1.4137 1.0955 1.4145 1.0952 1.0952 1.4185 1.4198 1.0956 1.4097 1.0948 1.4117 1.0962 1.4154 1.0953 1.4143 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 9 9 10 7 7 17 10 5 5 5 8 8 9 1 1 1 7 7 11 2 2 4 1 1 4 8 8 14 4 4 13 6 6 12 11 11 20 11 11 21 12 12 19 3 3 5 13 13 22 16 16 22 14 14 24 15 15 24 18 18 19 17 17 25 20 20 21 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">10 10 12 12 17 32 32 13 8 9 30 9 30 30 7 11 31 11 31 31 4 7 7 4 6 6 14 15 15 13 16 16 12 18 18 20 33 33 21 34 34 19 35 35 5 23 23 22 36 36 22 37 37 24 38 38 24 39 39 19 40 40 25 26 26 21 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">97.1207 128.2152 126.2065 105.5568 120.1892 116.8189 118.5521 105.5437 113.8658 108.268 106.4764 110.9335 108.3215 108.784 106.7283 107.3019 105.1136 116.7456 110.3429 109.8753 121.2557 122.1522 116.5917 122.5336 124.4551 113.0058 118.8081 122.0025 119.1521 105.055 132.4191 122.5227 110.8135 128.7721 120.4086 120.6673 119.5837 119.7485 120.1252 120.3337 119.5251 116.4104 121.5421 122.0475 121.41 122.3433 116.2463 117.6761 120.3385 121.9854 121.7169 118.9659 119.3171 119.9011 119.9133 120.1853 120.4476 119.4855 120.0661 121.2646 119.4635 119.2719 117.6533 122.8703 119.4646 119.7058 120.1392 120.155 120.2829 118.2927 121.4241 120.1543 120.5251 119.2682 120.0867 119.8937 120.0196 120.119 119.8429 120.0352 119.8805 120.1124 120.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">10 10 10 8 8 10 10 12 12 9 9 12 12 9 9 10 10 17 17 17 32 32 32 7 7 32 32 13 13 10 10 5 5 5 9 9 9 30 30 30 5 5 8 8 30 30 1 1 7 7 31 31 8 8 15 15 8 8 14 14 4 4 16 16 4 4 13 13 6 6 12 12 11 11 33 33 11 11 34 34 12 12 35 35 3 3 5 5 13 13 36 36 16 16 37 37 14 14 38 38 15 15 39 39 17 17 26 26 17 17 25 25 23 23 42 42 23 23 43 43 25 25 44 44 26 26 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">8 8 8 10 10 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 17 17 17 17 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">7 11 31 4 6 2 7 2 7 1 6 1 6 13 16 13 16 8 9 30 8 9 30 3 23 3 23 1 4 12 18 1 11 31 1 11 31 1 11 31 2 4 2 4 2 4 14 15 14 15 14 15 20 33 20 33 21 34 21 34 6 18 6 18 19 35 19 35 22 36 22 36 24 38 24 38 24 39 24 39 22 37 22 37 25 26 25 26 19 40 19 40 18 40 18 40 21 41 21 41 20 41 20 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">53.0921 178.9524 -64.113 -19.4857 159.6075 173.556 -6.6709 -8.3779 171.3952 -3.1652 177.6472 178.4545 -0.7331 -177.0364 2.3081 1.3865 -179.269 -111.8046 124.3144 7.4909 92.1719 -31.7091 -148.5327 4.2136 -175.5651 159.8288 -19.9499 -179.4388 -0.2695 1.2038 -179.6783 166.5809 46.6327 -79.7283 -70.9912 169.0606 42.6995 48.3386 -71.6096 162.0294 -7.5165 172.7126 -133.1398 47.0893 107.8081 -71.9627 103.294 -74.4615 -137.0644 45.1801 -10.4718 171.7727 -178.1887 1.5535 -0.3682 179.3741 178.0591 -3.4019 0.3111 178.8501 -1.636 179.1613 178.9378 -0.2648 -178.9411 1.0728 0.3082 -179.6779 -178.9534 1.0084 0.0906 -179.9476 0.2634 -179.905 -179.4784 0.3532 -0.152 179.5384 -178.7029 0.9875 -0.1961 179.8818 179.79 -0.1322 -20.7703 157.9757 159.0062 -22.2479 0.0167 179.993 -179.9444 0.0319 0.0391 -179.9372 179.961 -0.0153 -0.0984 179.9294 -179.9296 0.0982 0.0437 -179.9841 -179.6448 0.3274 -179.9871 0.2041 1.2226 -178.5862 -179.6966 -2.3493 -0.9724 176.3749 -0.532 179.5459 179.2707 -0.6514 0.0328 179.4185 -177.3477 2.038 -0.4163 -179.8495 179.5057 0.0726 0.6652 -179.901 -178.7192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.6017"
                                 y3="-2.5300"
                                 z3="0.3292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0153"
                                 y3="1.8575"
                                 z3="0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.5569" y3="1.5504" z3="1.9595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.4121"
                                 y3="0.0740"
                                 z3="0.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.1958"
                                 y3="0.3747"
                                 z3="-0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.0538"
                                 y3="-1.4646"
                                 z3="0.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0100"
                                 y3="-0.3281"
                                 z3="0.4363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1180"
                                 y3="-1.6728"
                                 z3="-0.2901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1291"
                                 y3="0.6402"
                                 z3="0.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7607"
                                 y3="-1.2602"
                                 z3="0.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0951"
                                 y3="-2.5773"
                                 z3="-0.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6139"
                                 y3="0.7613"
                                 z3="-0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.6020"
                                 y3="-0.2235"
                                 z3="-0.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4131"
                                 y3="-3.4689"
                                 z3="-1.1780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8863"
                                 y3="-2.5122"
                                 z3="0.9895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9357"
                                 y3="2.1180"
                                 z3="-0.2578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8745"
                                 y3="1.2655"
                                 z3="0.8078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.9542"
                                 y3="0.1354"
                                 z3="-0.2231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.2856"
                                 y3="2.4584"
                                 z3="-0.4013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.5271"
                                 y3="-4.2993"
                                 z3="-1.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0003"
                                 y3="-3.3426"
                                 z3="1.1127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.2807"
                                 y3="1.4844"
                                 z3="-0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.0573"
                                 y3="1.9250"
                                 z3="0.1969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.3206"
                                 y3="-4.2361"
                                 z3="0.0905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.4405"
                                 y3="3.1667"
                                 z3="0.6599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.7350"
                                 y3="1.2746"
                                 z3="-0.8133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.5511"
                                 y3="3.7860"
                                 z3="0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.8457"
                                 y3="1.8939"
                                 z3="-1.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.2537"
                                 y3="3.1496"
                                 z3="-0.9363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.0527"
                                 y3="-0.4466"
                                 z3="1.5268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.2754"
                                 y3="-1.4762"
                                 z3="-1.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.4391"
                                 y3="0.2895"
                                 z3="-0.9874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8031"
                                 y3="-3.5282"
                                 z3="-2.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.6607"
                                 y3="-1.8501"
                                 z3="1.8184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1804"
                                 y3="2.8950"
                                 z3="-0.2749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.7342"
                                 y3="-0.6195"
                                 z3="-0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5607"
                                 y3="3.5025"
                                 z3="-0.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.7764"
                                 y3="-4.9953"
                                 z3="-1.8503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.6155"
                                 y3="-3.2976"
                                 z3="2.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.3217"
                                 y3="1.7749"
                                 z3="-0.4966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.1872"
                                 y3="-4.8836"
                                 z3="0.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.9013"
                                 y3="3.6778"
                                 z3="1.4519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.4712"
                                 y3="0.2833"
                                 z3="-1.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8684"
                                 y3="4.7640"
                                 z3="0.4365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.3982"
                                 y3="1.3954"
                                 z3="-2.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.1195"
                                 y3="3.6311"
                                 z3="-1.3814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 17 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.3299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  </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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                                 id="a22"
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                                 y3="1.347912"
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                           </atom>
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                                 id="a25"
                                 x3="4.050533"
                                 y3="2.513616"
                                 z3="1.022522">
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                                 id="a26"
                                 x3="3.65921"
                                 y3="1.681408"
                                 z3="-1.249811">
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                                 x3="5.147007"
                                 y3="3.26781"
                                 z3="0.557651">
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                                 y3="2.43332"
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                                 id="a29"
                                 x3="5.502428"
                                 y3="3.23313"
                                 z3="-0.812006">
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                              </property>
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                                 x3="-0.025412"
                                 y3="-0.085973"
                                 z3="1.340324">
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                                 x3="-0.501716"
                                 y3="-1.674509"
                                 z3="-1.263579">
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                                 x3="0.877073"
                                 y3="-3.379912"
                                 z3="-1.999061">
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                                 y3="-1.739372"
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                                 x3="-3.417864"
                                 y3="2.729242"
                                 z3="-1.061326">
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                                 x3="2.878435"
                                 y3="-4.860208"
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                        <bondArray>
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                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 17 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.3299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.559649 0.000000 4.860639 4.371789 0.000000 2.846047 2.325783 5.019053 0.000000 4.171259 2.697868 2.328236 3.728012 0.000000 2.771053 4.624978 6.665537 2.309678 5.718798 0.000000 2.819086 2.460375 2.799594 2.514354 1.458541 4.312304 0.000000 1.940993 3.617808 3.807165 2.947350 2.530862 4.076437 1.560731 0.000000 3.306384 1.259993 3.972777 1.407572 2.435846 3.664332 1.546556 2.559788 0.000000 1.796648 3.687882 5.432247 1.443261 4.426362 1.325323 3.006556 2.803562 2.564702 0.000000 2.793169 4.889742 3.794824 4.443632 3.024421 5.366627 2.617003 1.512609 3.943227 4.152481 0.000000 4.022084 2.912665 6.245618 1.431735 4.967197 2.350681 3.883685 4.346504 2.532183 2.289376 5.851472 0.000000 3.945242 4.267185 7.100057 2.271672 5.997882 1.424934 4.727832 4.844253 3.643403 2.190674 6.278641 1.430592 0.000000 3.705553 5.793762 5.024746 5.389524 4.004633 6.157582 3.798226 2.523616 4.946782 5.048480 1.418650 6.722415 7.090788 0.000000 3.429951 5.565987 3.178803 5.212085 3.370393 6.102288 3.135263 2.564636 4.639293 4.898424 1.419186 6.637428 7.054187 2.447071 0.000000 5.369688 3.014226 6.892447 2.596357 5.539731 3.685951 4.732600 5.430632 3.213194 3.681301 6.932704 1.405706 2.486958 7.780003 7.714316 0.000000 5.003748 3.725434 1.272599 4.807925 1.396154 6.716197 2.474788 3.545239 3.550986 5.431837 3.633220 6.023002 7.032754 4.682591 3.421499 6.549767 0.000000 5.269278 5.366931 8.415107 3.615164 7.331590 2.554523 6.104776 6.241659 4.927934 3.567029 7.671153 2.463344 1.407977 8.436469 8.449352 2.899165 8.354849 0.000000 6.383057 4.419070 8.231744 3.796507 6.951662 4.214496 6.092840 6.690198 4.598243 4.603623 8.201627 2.398244 2.805342 9.011235 8.995621 1.415948 7.944931 2.470458 0.000000 4.854316 7.075201 5.636815 6.750153 5.003726 7.435221 4.987871 3.830470 6.259263 6.350506 2.459494 8.104602 8.439028 1.411859 2.830219 9.170622 5.394160 9.784097 10.411183 0.000000 4.642877 6.887335 4.075166 6.606207 4.508861 7.386250 4.499809 3.852737 6.016125 6.228361 2.452652 8.031480 8.405420 2.818542 1.411105 9.112541 4.341916 9.792550 10.395371 2.445731 0.000000 6.344639 5.405325 8.900924 4.188135 7.724302 3.784963 6.666699 7.030944 5.292784 4.562367 8.520188 2.788756 2.414497 9.298530 9.316096 2.477925 8.737678 1.413657 1.421090 10.683630 10.696504 0.000000 6.423738 4.553064 2.432556 6.056140 2.461034 8.091633 3.819775 4.805259 4.701507 6.810299 4.731666 7.179889 8.303383 5.518329 4.519488 7.515530 1.501222 9.588452 8.911053 6.040422 5.141953 9.839926 0.000000 5.244495 7.553005 5.240655 7.274172 5.216762 7.978317 5.274686 4.351933 6.714713 6.857526 2.840214 8.683632 9.025858 2.445828 2.452581 9.768860 5.251672 10.400106 11.041256 1.413748 1.414540 11.322601 5.873729 0.000000 7.476050 5.574150 2.876881 7.099695 3.714361 9.106167 4.938970 6.016822 5.777744 7.857319 5.884456 8.160238 9.285367 6.736734 5.412999 8.422582 2.498516 10.531961 9.777528 7.125025 5.887897 10.734907 1.418523 6.739487 0.000000 6.961763 4.843435 3.697688 6.511047 2.928035 8.600667 4.382645 5.140522 5.133509 7.320122 5.023682 7.595066 8.767220 5.485434 5.098638 7.852746 2.565725 10.037411 9.247056 5.968029 5.612607 10.232448 1.419759 6.029074 2.451367 0.000000 8.801297 6.620989 4.277380 8.335986 4.890626 10.412873 6.213809 7.243819 6.972594 9.161832 7.045051 9.343868 10.531270 7.740900 6.610910 9.491051 3.804533 11.752608 10.830596 8.014458 6.928373 11.869800 2.452773 7.634412 1.409669 2.827920 0.000000 8.370653 6.023141 4.867707 7.844267 4.326194 9.976943 5.783904 6.536052 6.452453 8.708411 6.344297 8.858672 10.081170 6.680689 6.355570 8.993895 3.850079 11.315616 10.359050 7.005037 6.694320 11.421943 2.454011 7.013400 2.826757 1.411686 2.449183 0.000000 9.198700 6.815587 5.102863 8.665226 5.138497 10.806991 6.570982 7.468770 7.264228 9.541463 7.245999 9.658058 10.892819 7.720784 7.022474 9.750194 4.334764 12.112861 11.097985 7.966051 7.290369 12.187072 2.834586 7.761856 2.447691 2.448870 1.415446 1.414332 0.000000 2.838382 3.092475 2.272413 2.880249 2.069542 4.398846 1.111710 2.182343 2.176002 3.161171 2.958330 4.189698 4.899141 4.321431 3.004771 5.087832 2.484331 6.252594 6.385540 5.365995 4.372171 6.876369 3.970546 5.388840 4.844810 4.838272 6.214044 6.210773 6.797498 0.000000 2.471127 3.576320 4.690985 2.970280 2.964022 4.093632 2.203524 1.104859 2.682750 2.943947 2.155235 4.217552 4.737270 2.588252 3.460447 5.223860 4.194765 6.074654 6.444269 3.997862 4.606297 6.802439 5.278005 4.825001 6.594666 5.345622 7.723436 6.691030 7.767791 3.087170 0.000000 4.794059 2.394639 3.211735 3.906407 1.023335 6.043687 2.126353 3.079154 2.548136 4.809423 3.681777 4.987036 6.145124 4.418718 4.238937 5.358030 2.088590 7.414151 6.767432 5.455680 5.308224 7.661725 2.616055 5.842099 3.937035 2.647581 4.917358 3.964559 4.930109 2.937519 3.165096 0.000000 3.867696 5.701690 5.739960 5.260120 4.324910 5.975442 4.059386 2.714887 4.922285 4.958757 2.180188 6.478824 6.828591 1.097170 3.441331 7.488960 5.241171 8.113271 8.663584 2.175864 3.915691 8.937079 6.031762 3.438786 7.344010 5.823969 8.304295 6.997092 8.156919 4.776610 2.313091 4.528410 0.000000 3.413555 5.285239 2.438006 4.948341 3.213450 5.899576 2.887551 2.795026 4.365697 4.707269 2.186900 6.337921 6.783049 3.444143 1.094933 7.380081 3.030900 8.159723 8.649743 3.924937 2.170928 8.988912 4.283414 3.439988 5.008198 5.137024 6.307133 6.409571 6.916722 2.390339 3.847688 4.201456 4.352714 0.000000 5.788788 2.445938 6.558088 2.945095 5.127090 4.534093 4.591888 5.495025 3.062297 4.262184 6.945956 2.184364 3.478781 7.794038 7.699130 1.091163 6.086751 3.990305 2.198909 9.161147 9.078274 3.474424 6.885460 9.738407 7.756666 7.156708 8.733164 8.209884 8.937991 5.020168 5.285627 4.807108 7.526460 7.359112 0.000000 5.621611 6.367930 9.155835 4.445117 8.166781 2.857609 6.865198 6.838179 5.817265 4.086032 8.192011 3.456603 2.175691 8.908746 8.947110 3.992652 9.175090 1.093538 3.470518 10.210598 10.241402 2.198176 10.465980 10.820789 11.411613 10.941373 12.667347 12.249289 13.054456 6.951782 6.690841 8.314572 8.584195 8.680011 5.083767 0.000000 7.413749 4.951461 8.895462 4.733694 7.596782 5.309084 6.883618 7.585864 5.354117 5.651686 9.091662 3.395496 3.900397 9.889826 9.881083 2.169467 8.547815 3.452796 1.095254 11.290780 11.281007 2.177910 9.389789 11.929078 10.197090 9.673950 11.161552 10.690862 11.390064 7.198166 7.310500 7.314896 9.521935 9.518716 2.525585 4.366029 0.000000 5.692068 7.855185 6.668054 7.545807 5.883616 8.155338 5.914459 4.699114 7.090510 7.134779 3.449572 8.848538 9.151826 2.176219 3.925663 9.892009 6.334492 10.457991 11.101654 1.095452 3.440637 11.355207 6.856273 2.180839 7.961742 6.606401 8.746382 7.532581 8.558752 6.381692 4.669361 6.213784 2.502567 5.020381 9.884654 10.855493 11.968682 0.000000 5.373035 7.552199 4.180841 7.317723 5.121374 8.079629 5.172083 4.732641 6.706485 6.943871 3.441616 8.731315 9.099834 3.913740 2.170732 9.797607 4.677952 10.475436 11.077214 3.439480 1.095215 11.379519 5.394009 2.180078 5.891286 6.022032 6.896686 7.006378 7.404899 4.850479 5.578648 5.980168 5.010895 2.489817 9.748458 10.910935 11.953856 4.348094 0.000000 7.355930 6.443265 9.962140 5.281575 8.809426 4.707507 7.760928 8.108718 6.381191 5.592903 9.592098 3.883733 3.411005 10.346158 10.389216 3.458374 9.811635 2.172788 2.177387 11.729080 11.764761 1.095217 10.896119 12.383382 11.765773 11.281030 12.882786 12.446308 13.199375 7.952054 7.859444 8.726237 9.955807 10.055106 4.367210 2.531744 2.492885 12.379278 12.442280 0.000000 6.278480 8.610282 6.066034 8.367754 6.203817 9.023031 6.341838 5.447507 7.796761 7.926445 3.935855 9.777408 10.099549 3.439730 3.444527 10.863421 6.117481 11.467505 12.136751 2.180504 2.181386 12.408400 6.592930 1.095643 7.339670 6.703339 8.118192 7.545268 8.217113 6.416174 5.898047 6.809690 4.344712 4.342219 10.822068 11.861282 13.023927 2.514666 2.513634 13.465802 0.000000 7.366693 5.759643 2.538788 7.077124 3.999192 8.963827 4.992066 6.133580 5.851412 7.757814 6.030897 8.122911 9.174258 7.039070 5.380818 8.434830 2.659458 10.401654 9.752393 7.434641 5.887605 10.644714 2.164033 6.916592 1.094822 3.433282 2.189771 3.921241 3.449263 4.654897 6.849754 4.420610 7.727490 4.782554 7.841065 11.242428 10.201904 8.353330 5.751894 11.662315 7.519689 0.000000 6.453941 4.499250 4.029613 6.046931 2.654144 8.081388 4.019038 4.549785 4.726410 6.813643 4.472123 7.142679 8.276032 4.759752 4.826391 7.455273 2.809563 9.550598 8.845361 5.339496 5.396568 9.784809 2.190514 5.637013 3.449146 1.096201 3.923246 2.169711 3.436523 4.688441 4.574353 2.193590 4.950449 5.042625 6.813893 10.434420 9.312314 5.901298 5.988331 10.836338 6.373601 4.341504 0.000000 9.642925 7.486116 4.937601 9.180970 5.844648 11.228448 7.101079 8.176468 7.845163 9.999897 7.960326 10.153585 11.331612 8.703878 7.405697 10.266772 4.671928 12.526655 11.573360 8.921257 7.659497 12.618784 3.444135 8.429160 2.173909 3.923213 1.095296 3.442027 2.180462 6.985753 8.716803 5.927293 9.317642 7.017889 9.502251 13.437274 11.870863 9.669343 7.497492 13.611993 8.848305 2.526432 5.018440 0.000000 8.935161 6.533960 5.826517 8.379551 4.993155 10.504166 6.424713 7.037150 7.013966 9.254111 6.830384 9.354162 10.583517 6.967017 6.992405 9.445121 4.737267 11.795071 10.786531 7.250153 7.273226 11.868125 3.445433 7.401083 3.922004 2.175223 3.442289 1.095351 2.179671 6.980767 7.039474 4.486929 7.158766 7.176656 8.641604 12.734373 11.082849 7.635093 7.668063 12.877045 7.887218 5.016394 2.492928 4.347886 0.000000 10.279996 7.790212 6.174588 9.707089 6.210637 11.871078 7.650490 8.527849 8.301706 10.611326 8.273814 10.662874 11.922984 8.671416 8.049625 10.689469 5.430288 13.121853 12.014984 8.843116 8.233685 13.144956 3.930213 8.632455 3.440437 3.441007 2.181733 2.179573 1.095628 7.891549 8.786142 5.946063 9.082938 7.972126 9.834933 14.079719 12.250573 9.365619 8.312859 14.140475 9.007999 4.358265 4.338615 2.513094 2.510510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2282825 0.0984719 0.0745471</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= 313 313 313 314 314 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 22578 NPrTT= 116099 LenC2= 18261 LenP2D= 55476.</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= 332 RedAO= T EigKep= 6.58D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 309 310 311 311 311 MxSgAt= 46 MxSgA2= 46.</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">-1597.19520137461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.17080653147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.024394843148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.15466871630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.983862184833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.67038697337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515718257071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.70617369486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035786721492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.75573258850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049558893641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.75970958571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003976997210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76025077369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541187976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76039352916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142755470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76043179896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038269797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76044222157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010422617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76057173885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129517278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059047746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018738612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76058635686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004120604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059133178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004974918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059149310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059149929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059149949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059149952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.76059149954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1597.76059150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.592984218716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.228055398043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.292903124615e+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=      353298 IEndB=      353298 NGot=   939524096 MDV=   939297995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297995 LenY=   939187330</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">1.52371453e+00 -3.59784357e-01 -1.46268734e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205835 -0.047448820 0.016634449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012114273 0.040615461 -0.005824127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025534439 0.000526970 0.054770569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015833154 0.014879901 -0.004226625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008994827 -0.007720672 0.004267105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005409371 -0.040851262 0.000606010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011545564 0.010097592 -0.008069471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018500002 0.011169902 -0.009142376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025693253 -0.024262416 0.008449385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003063812 -0.015453285 0.000740510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018544451 0.017011002 0.003160633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003996014 0.037244536 -0.003205914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039514880 0.015361425 -0.001708458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242885 -0.003415994 -0.010437241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005779851 -0.001219171 0.013332893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011427620 0.005778585 -0.000093326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015580415 0.001649638 -0.035954650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004793018 -0.008341637 0.000570121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006911749 0.012833592 -0.000731139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187253 -0.007529596 -0.008729269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206717 0.000106640 0.008435112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013546802 -0.008084468 -0.000508831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028588616 -0.021170805 0.003491029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010687886 -0.007852210 0.000914452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007085283 0.022969699 0.009279864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018226182 -0.006481191 -0.020259938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729748 0.010442965 0.004752043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007521807 -0.006201488 -0.010073157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010744964 0.005390010 -0.006284483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841669 -0.002293207 0.006925115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375972 0.001190901 -0.006014319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002538686 0.001973702 -0.003658878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005098309 0.000814160 -0.004877903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003472228 0.006455350 0.002852588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005686817 0.001679421 0.000698244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002426244 -0.005885362 0.000525263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283961 0.005532909 -0.000499113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259203 -0.004045485 -0.004693775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451058 0.000638338 0.005107226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005719631 0.001119717 -0.000565784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005267054 -0.003877032 0.000440715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005874417 -0.002446462 0.004487700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003495486 -0.006747312 0.000707404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767075 0.005871072 0.001906914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003688682 -0.002857502 -0.004678289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005302087 0.002831890 -0.002818281</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054770569</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013088390</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">-1597.79909250828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914154756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049039284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914016933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001378232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914195464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001785309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914205519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914208735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914208870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914208882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79914208872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000104</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">-1597.79914209</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">1.590842759059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.128457516727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.244602870802e+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=      353298 IEndB=      353298 NGot=   939524096 MDV=   939297995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297995 LenY=   939187330</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="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-88.121326 -18.785074 -18.748090 -14.092023 -14.043087 -14.012726 -10.048016 -10.015939 -10.009015 -9.982413 -9.974285 -9.960899 -9.946569 -9.933886 -9.933132 -9.927108 -9.923837 -9.923056 -9.920572 -9.920569 -9.919973 -9.919161 -9.917414 -9.917069 -9.916525 -9.916321 -9.915735 -9.914403 -9.912793 -7.722209 -5.745476 -5.740677 -5.731223 -1.003400 -0.961371 -0.952408 -0.867528 -0.844702 -0.801172 -0.792294 -0.786641 -0.762991 -0.716230 -0.707410 -0.696262 -0.690606 -0.685386 -0.678814 -0.670690 -0.623202 -0.613827 -0.580447 -0.566658 -0.562570 -0.558124 -0.557138 -0.545889 -0.535534 -0.521273 -0.499977 -0.481959 -0.474792 -0.466446 -0.456347 -0.446011 -0.438308 -0.434675 -0.421175 -0.417917 -0.416221 -0.411090 -0.403766 -0.398151 -0.395955 -0.392893 -0.388729 -0.384419 -0.379028 -0.373347 -0.371397 -0.364586 -0.349730 -0.336325 -0.335382 -0.330266 -0.328929 -0.325918 -0.324417 -0.316406 -0.314620 -0.313686 -0.306765 -0.289028 -0.255135 -0.253384 -0.244140 -0.241547 -0.240941 -0.237668 -0.235242 -0.231362 -0.224707 -0.220040 -0.204814 -0.099623 -0.084538 -0.066377 -0.057046 -0.052948 -0.047914 -0.029435 -0.021947 -0.003212 0.000008 0.021320 0.054990 0.077072 0.081377 0.088466 0.090184 0.091197 0.097681 0.100193 0.103599 0.113274 0.120476 0.124339 0.126201 0.126983 0.130304 0.133104 0.139523 0.142633 0.147960 0.150123 0.152618 0.156619 0.158353 0.167278 0.176365 0.184210 0.190344 0.198391 0.201478 0.206403 0.215586 0.218669 0.226659 0.230113 0.236632 0.240860 0.248485 0.251907 0.256785 0.261341 0.264380 0.267459 0.273997 0.275568 0.281974 0.284002 0.288119 0.289761 0.298539 0.302158 0.305394 0.308013 0.314811 0.319704 0.324294 0.329683 0.334860 0.337299 0.341617 0.345239 0.350332 0.352141 0.352900 0.356545 0.358841 0.364065 0.365771 0.368700 0.370341 0.374863 0.377385 0.380319 0.385088 0.391373 0.394374 0.398742 0.401031 0.404066 0.406543 0.409202 0.411406 0.416903 0.421619 0.423427 0.427486 0.428820 0.434038 0.444655 0.453915 0.456144 0.459225 0.469432 0.474173 0.482303 0.488581 0.492371 0.504791 0.514183 0.519949 0.528141 0.538300 0.555077 0.563537 0.576652 0.582458 0.588940 0.594803 0.598222 0.602341 0.604191 0.609668 0.613794 0.615790 0.616863 0.627465 0.641229 0.647080 0.652244 0.657063 0.671110 0.676141 0.684931 0.691913 0.699241 0.711148 0.721590 0.735096 0.753617 0.767644 0.779571 0.800711 0.814257 0.818301 0.832384 0.855255 0.859584 0.874214 0.883184 0.898311 0.901944 0.912685 0.913104 0.920719 0.928718 0.931975 0.942039 0.951834 0.958946 0.965611 0.985739 0.987790 0.990510 1.015442 1.019520 1.033065 1.036669 1.059621 1.070338 1.090725 1.094374 1.119791 1.128902 1.139245 1.151409 1.161335 1.171305 1.178092 1.207040 1.226629 1.241561 1.253642 1.300556 1.305393 1.322738 1.349069 1.368777 1.430946 1.457768 1.476024 1.477743 1.509200 1.574854 1.665409 1.733594 5.118113 5.141461 5.240847 7.480537 22.272808 22.311223 22.339755 22.441811 22.448461 22.485762 22.520548 22.538612 22.540057 22.547550 22.571846 22.582409 22.599422 22.633719 22.641889 22.651503 22.661678 22.669548 22.671537 22.688750 22.761344 22.763989 22.771636 31.477214 31.515015 31.551208 41.513213 41.569839 191.745504</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">121.095823 29.116865 29.117303 22.043790 22.044572 22.046146 15.956135 15.956767 15.955043 15.956544 15.956898 15.953489 15.952822 15.954877 15.953562 15.954665 15.956075 15.955850 15.954809 15.955694 15.954675 15.954546 15.955608 15.956200 15.954749 15.956021 15.956456 15.955476 15.953921 18.392962 17.452990 17.460357 17.473481 2.367093 2.405425 2.039962 2.098173 2.127017 1.585665 1.514261 1.558000 1.630829 1.816231 1.627040 1.735774 1.621856 1.608232 1.730137 1.864748 1.791604 1.664798 1.647058 1.528929 1.473946 1.744333 1.539243 1.506828 1.508496 1.495238 1.275845 1.331471 1.069631 1.594690 1.442877 1.360795 1.456540 1.365473 1.467122 1.397814 1.416906 1.469045 1.411620 1.319966 1.649607 1.700149 1.223029 1.348336 1.405700 1.536825 1.426394 2.057710 1.468374 1.434313 1.355003 1.198643 1.385740 1.491185 1.223829 1.493599 1.407386 1.525408 1.418847 1.712166 1.550433 2.219047 1.380160 1.374803 1.570321 1.538074 1.523420 1.554091 1.440373 2.322467 1.660073 1.976312 1.712889 1.774340 1.562593 1.383783 1.410153 1.825871 1.738346 1.903951 2.045273 2.533786 1.556291 1.831323 1.287994 1.371040 1.511295 1.736282 1.512806 1.492831 1.815685 1.686936 1.265184 1.410167 1.322030 1.487544 1.257150 1.361475 1.363444 1.647013 1.648756 1.359580 1.488366 1.600481 1.524793 1.691554 2.065450 1.674082 1.378548 1.287433 1.352821 1.404041 1.133167 1.513924 1.191834 1.399599 1.368540 1.392457 1.622324 1.362164 1.489830 1.513018 1.375911 1.402455 1.460119 1.544856 1.797153 1.412956 1.411477 1.695007 1.526464 1.509518 1.685973 1.565205 1.978360 1.809263 1.388488 1.590811 1.713196 1.571125 1.900981 1.837909 1.845433 1.598438 1.652195 1.654449 2.040071 1.813470 1.784385 1.993565 1.868098 1.616690 1.884250 1.598896 1.817835 1.977041 1.951210 1.777888 1.833825 1.874687 1.916594 1.900645 1.953747 1.900425 2.284762 1.906207 2.047366 2.267091 1.933698 2.155795 2.165127 2.064436 2.020405 1.980127 1.864454 2.268537 2.343229 2.386834 2.224962 2.243480 2.253680 2.381113 2.107003 2.148537 2.080434 2.217601 2.257516 2.284655 2.177432 2.392560 2.213310 2.107998 2.768032 3.012377 3.001779 2.435797 2.321623 2.197560 1.939879 2.051324 2.137147 2.259672 2.238877 2.615084 2.629200 2.742406 2.633203 2.504188 2.426924 2.352006 2.471795 2.594925 2.420927 2.481858 2.581490 2.530696 2.623361 2.683968 2.849146 2.750748 2.821408 2.832099 2.859081 2.893304 2.892762 2.840593 2.791007 2.886075 2.950875 2.917688 2.917884 2.889315 2.947357 3.010071 2.950608 2.911589 2.984835 3.038087 2.898932 3.031726 2.960468 2.802374 2.653502 2.723050 2.906187 2.733493 2.695275 2.674295 2.676901 3.075047 2.702801 2.795633 2.662611 2.855413 2.806781 2.969726 2.796583 3.338482 3.729392 3.154921 3.007056 4.079623 3.053901 3.784018 5.044355 5.217819 13.835253 13.878031 13.870401 29.809315 57.410274 57.407212 57.407036 57.405627 57.405107 57.409019 57.411398 57.408311 57.406206 57.405701 57.404435 57.401536 57.404171 57.392939 57.396720 57.390398 57.393136 57.394634 57.394673 57.394415 57.381213 57.382622 57.381997 80.072374 80.072414 80.068314 105.844583 105.842681 495.336167</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.590842759059D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10820.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T19:43:24.000+02:00</scalar>
               </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.427908 -0.151146 -0.230543 -0.188035 -0.381764 0.052145 -0.176829 -0.817315 0.158267 -0.319772 0.573801 0.297047 -0.044223 -0.419764 -0.341413 -0.342508 0.189859 -0.338509 -0.221473 -0.236843 -0.265274 -0.225509 0.281715 -0.237424 -0.367238 -0.391028 -0.229604 -0.251274 -0.233545 0.328422 0.312877 0.314745 0.250865 0.255596 0.291384 0.255986 0.234629 0.239022 0.242814 0.236568 0.241329 0.278634 0.236279 0.238753 0.234642 0.237749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.09962 -0.08454 -0.06638 -0.05705 -0.05295 -0.04791 -0.02943 -0.02195 -0.00321 0.00001 0.02132 0.05499 0.07707 0.08138 0.08847 0.09018 0.09120 0.09768 0.10019 0.10360 0.11327 0.12048 0.12434 0.12620 0.12698 0.13030 0.13310 0.13952 0.14263 0.14796 0.15012 0.15262 0.15662 0.15835 0.16728 0.17637 0.18421 0.19034 0.19839 0.20148 0.20640 0.21559 0.21867 0.22666 0.23011 0.23663 0.24086 0.24848 0.25191 0.25678 0.26134 0.26438 0.26746 0.27400 0.27557 0.28197 0.28400 0.28812 0.28976 0.29854 0.30216 0.30539 0.30801 0.31481 0.31970 0.32429 0.32968 0.33486 0.33730 0.34162 0.34524 0.35033 0.35214 0.35290 0.35654 0.35884 0.36406 0.36577 0.36870 0.37034 0.37486 0.37739 0.38032 0.38509 0.39137 0.39437 0.39874 0.40103 0.40407 0.40654 0.40920 0.41141 0.41690 0.42162 0.42343 0.42749 0.42882 0.43404 0.44466 0.45392 0.45614 0.45922 0.46943 0.47417 0.48230 0.48858 0.49237 0.50479 0.51418 0.51995 0.52814 0.53830 0.55508 0.56354 0.57665 0.58246 0.58894 0.59480 0.59822 0.60234 0.60419 0.60967 0.61379 0.61579 0.61686 0.62746 0.64123 0.64708 0.65224 0.65706 0.67111 0.67614 0.68493 0.69191 0.69924 0.71115 0.72159 0.73510 0.75362 0.76764 0.77957 0.80071 0.81426 0.81830 0.83238 0.85525 0.85958 0.87421 0.88318 0.89831 0.90194 0.91269 0.91310 0.92072 0.92872 0.93198 0.94204 0.95183 0.95895 0.96561 0.98574 0.98779 0.99051 1.01544 1.01952 1.03307 1.03667 1.05962 1.07034 1.09073 1.09437 1.11979 1.12890 1.13925 1.15141 1.16133 1.17131 1.17809 1.20704 1.22663 1.24156 1.25364 1.30056 1.30539 1.32274 1.34907 1.36878 1.43095 1.45777 1.47602 1.47774 1.50920 1.57485 1.66541 1.73359 5.11811 5.14146 5.24085 7.48054 22.27281 22.31122 22.33975 22.44181 22.44846 22.48576 22.52055 22.53861 22.54006 22.54755 22.57185 22.58241 22.59942 22.63372 22.64189 22.65150 22.66168 22.66955 22.67154 22.68875 22.76134 22.76399 22.77164 31.47721 31.51501 31.55121 41.51321 41.56984 191.74550</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.345881 -0.208840 -0.289101 -0.217769 -0.415120 0.004887 -0.104539 -0.706485 0.082964 -0.220547 0.576607 0.340179 -0.034284 -0.430712 -0.358698 -0.335507 0.200630 -0.331391 -0.218641 -0.225838 -0.246133 -0.223557 0.267230 -0.238787 -0.342982 -0.364916 -0.224852 -0.232897 -0.224684 0.313000 0.306580 0.327373 0.232846 0.282988 0.291705 0.256992 0.229847 0.230383 0.236311 0.231695 0.233050 0.272776 0.232638 0.234138 0.231471 0.234109</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">1.16925936e+00 4.15830852e-01 -1.37637788e+00</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">2.9720 1.0569 -3.4984</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7105</scalar>
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                  <bond atomRefs2="a29 a46" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H17N3O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.56708"
                        y3="-2.4159"
                        z3="0.83923"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.16334"
                        y3="1.81196"
                        z3="-0.81986"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.04525"
                        y3="0.65349"
                        z3="1.91427"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.54281"
                        y3="0.10692"
                        z3="-0.0458"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.15292"
                        y3="0.55883"
                        z3="-0.23409"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.14509"
                        y3="-1.43155"
                        z3="0.58699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05362"
                        y3="-0.11704"
                        z3="0.22941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.15274"
                        y3="-1.60918"
                        z3="-0.21732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27931"
                        y3="0.68897"
                        z3="-0.26036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.84455"
                        y3="-1.2115"
                        z3="0.45792"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08564"
                        y3="-2.45824"
                        z3="-0.03431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.81102"
                        y3="0.73767"
                        z3="-0.25479"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.77975"
                        y3="-0.22706"
                        z3="0.16647"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.46714"
                        y3="-3.34394"
                        z3="-1.07477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.84757"
                        y3="-2.42884"
                        z3="1.16264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.17014"
                        y3="2.00741"
                        z3="-0.73934"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1355"
                        y3="0.94605"
                        z3="0.67905"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.15432"
                        y3="0.07311"
                        z3="0.11311"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.5558"
                        y3="2.29496"
                        z3="-0.78596"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.59404"
                        y3="-4.18208"
                        z3="-0.92998"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.97297"
                        y3="-3.26786"
                        z3="1.30658"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.52979"
                        y3="1.34791"
                        z3="-0.3689"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.2907"
                        y3="1.72535"
                        z3="0.12059"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.35019"
                        y3="-4.14633"
                        z3="0.26403"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.05053"
                        y3="2.51362"
                        z3="1.02252"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.65921"
                        y3="1.68141"
                        z3="-1.24981"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.14701"
                        y3="3.26781"
                        z3="0.55765"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.76081"
                        y3="2.43332"
                        z3="-1.71237"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.50243"
                        y3="3.23313"
                        z3="-0.81201"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.02541"
                        y3="-0.08597"
                        z3="1.34032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.50172"
                        y3="-1.67451"
                        z3="-1.26358"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.08903"
                        y3="1.05828"
                        z3="-1.12498"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.87707"
                        y3="-3.37991"
                        z3="-1.99906"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.58167"
                        y3="-1.73937"
                        z3="1.97061"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.41786"
                        y3="2.72924"
                        z3="-1.06133"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.8938"
                        y3="-0.66487"
                        z3="0.4362"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.88241"
                        y3="3.27319"
                        z3="-1.15472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.87844"
                        y3="-4.86021"
                        z3="-1.74194"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.55793"
                        y3="-3.23115"
                        z3="2.23177"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.59126"
                        y3="1.61221"
                        z3="-0.42297"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.22473"
                        y3="-4.79589"
                        z3="0.38101"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.76366"
                        y3="2.51504"
                        z3="2.07909"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.12119"
                        y3="1.0324"
                        z3="-1.95051"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.72475"
                        y3="3.8801"
                        z3="1.25836"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0465"
                        y3="2.38821"
                        z3="-2.76884"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.35607"
                        y3="3.81721"
                        z3="-1.17333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C 23 H 17 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.3299999999997</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/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31343.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=000178431-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000277 0.000064 0.086089 0.020826</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">-6.853052e-06</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">2695.2127515987</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.567078"
                                 y3="-2.415905"
                                 z3="0.83923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.163338"
                                 y3="1.811956"
                                 z3="-0.819861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.045249"
                                 y3="0.653491"
                                 z3="1.914271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.542812"
                                 y3="0.106922"
                                 z3="-0.045795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.152916"
                                 y3="0.558825"
                                 z3="-0.234092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.145091"
                                 y3="-1.43155"
                                 z3="0.586991">
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                                 x3="3.2907"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 17 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.3299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.075165 6.606207 4.508861 7.386249 4.499809 3.852736 6.016124 6.228360 2.452652 8.031480 8.405420 2.818541 1.411104 9.112540 4.341915 9.792550 10.395370 2.445730 0.000000 6.344639 5.405325 8.900924 4.188135 7.724303 3.784963 6.666699 7.030945 5.292784 4.562368 8.520188 2.788756 2.414497 9.298530 9.316096 2.477925 8.737678 1.413657 1.421090 10.683630 10.696503 0.000000 6.423739 4.553064 2.432556 6.056141 2.461034 8.091632 3.819775 4.805259 4.701507 6.810299 4.731666 7.179889 8.303383 5.518329 4.519488 7.515530 1.501222 9.588452 8.911053 6.040422 5.141953 9.839926 0.000000 5.244495 7.553005 5.240654 7.274172 5.216762 7.978316 5.274686 4.351932 6.714713 6.857525 2.840214 8.683632 9.025858 2.445827 2.452580 9.768859 5.251671 10.400106 11.041256 1.413748 1.414540 11.322601 5.873729 0.000000 7.476050 5.574150 2.876881 7.099695 3.714360 9.106167 4.938970 6.016822 5.777744 7.857319 5.884456 8.160238 9.285367 6.736733 5.413000 8.422582 2.498516 10.531961 9.777528 7.125025 5.887897 10.734907 1.418523 6.739487 0.000000 6.961764 4.843436 3.697688 6.511047 2.928035 8.600666 4.382645 5.140522 5.133509 7.320121 5.023682 7.595066 8.767220 5.485434 5.098638 7.852746 2.565725 10.037411 9.247056 5.968029 5.612607 10.232448 1.419759 6.029073 2.451367 0.000000 8.801298 6.620990 4.277381 8.335987 4.890626 10.412873 6.213810 7.243819 6.972595 9.161832 7.045052 9.343869 10.531270 7.740900 6.610911 9.491051 3.804533 11.752608 10.830596 8.014459 6.928373 11.869801 2.452773 7.634412 1.409670 2.827920 0.000000 8.370653 6.023141 4.867707 7.844267 4.326193 9.976943 5.783904 6.536051 6.452453 8.708411 6.344297 8.858672 10.081170 6.680689 6.355570 8.993894 3.850078 11.315615 10.359049 7.005037 6.694320 11.421943 2.454011 7.013400 2.826757 1.411686 2.449183 0.000000 9.198701 6.815588 5.102863 8.665226 5.138497 10.806991 6.570982 7.468771 7.264228 9.541463 7.245999 9.658059 10.892819 7.720784 7.022474 9.750194 4.334764 12.112862 11.097985 7.966052 7.290369 12.187072 2.834586 7.761856 2.447691 2.448871 1.415446 1.414333 0.000000 2.838382 3.092476 2.272413 2.880249 2.069543 4.398846 1.111710 2.182343 2.176002 3.161170 2.958329 4.189698 4.899141 4.321431 3.004771 5.087833 2.484331 6.252594 6.385540 5.365995 4.372170 6.876370 3.970546 5.388839 4.844810 4.838272 6.214045 6.210773 6.797498 0.000000 2.471127 3.576320 4.690986 2.970281 2.964023 4.093632 2.203525 1.104860 2.682750 2.943946 2.155235 4.217552 4.737271 2.588252 3.460446 5.223860 4.194765 6.074654 6.444269 3.997863 4.606296 6.802440 5.278006 4.825000 6.594666 5.345622 7.723436 6.691030 7.767791 3.087171 0.000000 4.794059 2.394640 3.211735 3.906407 1.023336 6.043687 2.126353 3.079154 2.548136 4.809423 3.681777 4.987036 6.145124 4.418717 4.238937 5.358030 2.088591 7.414151 6.767432 5.455680 5.308223 7.661726 2.616055 5.842098 3.937035 2.647580 4.917359 3.964559 4.930110 2.937520 3.165095 0.000000 3.867697 5.701691 5.739960 5.260121 4.324911 5.975442 4.059387 2.714887 4.922285 4.958757 2.180189 6.478824 6.828592 1.097170 3.441331 7.488960 5.241171 8.113271 8.663585 2.175864 3.915690 8.937080 6.031762 3.438786 7.344010 5.823970 8.304295 6.997092 8.156919 4.776610 2.313091 4.528410 0.000000 3.413555 5.285239 2.438005 4.948341 3.213450 5.899576 2.887552 2.795026 4.365697 4.707268 2.186900 6.337921 6.783049 3.444143 1.094934 7.380081 3.030899 8.159723 8.649744 3.924938 2.170928 8.988913 4.283414 3.439988 5.008198 5.137023 6.307133 6.409571 6.916722 2.390338 3.847688 4.201456 4.352715 0.000000 5.788787 2.445937 6.558088 2.945094 5.127090 4.534093 4.591887 5.495025 3.062297 4.262184 6.945955 2.184364 3.478781 7.794037 7.699130 1.091164 6.086751 3.990305 2.198909 9.161147 9.078273 3.474424 6.885459 9.738406 7.756666 7.156707 8.733164 8.209883 8.937990 5.020168 5.285627 4.807108 7.526460 7.359112 0.000000 5.621611 6.367929 9.155835 4.445116 8.166782 2.857609 6.865197 6.838179 5.817265 4.086032 8.192010 3.456603 2.175691 8.908746 8.947110 3.992652 9.175090 1.093538 3.470519 10.210598 10.241401 2.198176 10.465980 10.820788 11.411613 10.941372 12.667347 12.249289 13.054456 6.951782 6.690841 8.314572 8.584196 8.680011 5.083767 0.000000 7.413749 4.951460 8.895463 4.733694 7.596783 5.309084 6.883618 7.585865 5.354117 5.651686 9.091662 3.395497 3.900397 9.889827 9.881083 2.169467 8.547815 3.452796 1.095254 11.290780 11.281007 2.177911 9.389789 11.929078 10.197090 9.673950 11.161552 10.690862 11.390064 7.198167 7.310500 7.314896 9.521935 9.518716 2.525585 4.366029 0.000000 5.692067 7.855185 6.668054 7.545807 5.883616 8.155337 5.914459 4.699113 7.090509 7.134778 3.449572 8.848538 9.151826 2.176219 3.925662 9.892009 6.334491 10.457991 11.101654 1.095451 3.440637 11.355207 6.856273 2.180839 7.961742 6.606401 8.746382 7.532581 8.558752 6.381691 4.669360 6.213783 2.502566 5.020381 9.884653 10.855493 11.968682 0.000000 5.373035 7.552200 4.180840 7.317723 5.121373 8.079629 5.172084 4.732640 6.706485 6.943871 3.441617 8.731315 9.099834 3.913740 2.170733 9.797607 4.677952 10.475436 11.077214 3.439481 1.095216 11.379520 5.394010 2.180078 5.891285 6.022032 6.896686 7.006378 7.404899 4.850479 5.578649 5.980168 5.010895 2.489817 9.748458 10.910935 11.953857 4.348094 0.000000 7.355929 6.443264 9.962140 5.281574 8.809426 4.707507 7.760927 8.108718 6.381190 5.592903 9.592097 3.883732 3.411005 10.346157 10.389215 3.458373 9.811635 2.172787 2.177387 11.729079 11.764760 1.095216 10.896118 12.383381 11.765773 11.281029 12.882786 12.446307 13.199375 7.952054 7.859443 8.726237 9.955807 10.055105 4.367210 2.531744 2.492885 12.379277 12.442280 0.000000 6.278480 8.610282 6.066034 8.367754 6.203817 9.023030 6.341838 5.447506 7.796761 7.926444 3.935855 9.777408 10.099549 3.439730 3.444527 10.863421 6.117481 11.467505 12.136751 2.180504 2.181386 12.408400 6.592931 1.095643 7.339669 6.703340 8.118192 7.545268 8.217113 6.416174 5.898047 6.809690 4.344712 4.342219 10.822067 11.861282 13.023927 2.514666 2.513634 13.465801 0.000000 7.366693 5.759643 2.538788 7.077124 3.999192 8.963826 4.992065 6.133580 5.851411 7.757814 6.030897 8.122911 9.174257 7.039069 5.380819 8.434830 2.659458 10.401654 9.752393 7.434641 5.887606 10.644713 2.164032 6.916592 1.094821 3.433281 2.189771 3.921240 3.449262 4.654897 6.849754 4.420610 7.727490 4.782554 7.841065 11.242428 10.201903 8.353330 5.751894 11.662315 7.519689 0.000000 6.453942 4.499251 4.029614 6.046932 2.654145 8.081389 4.019039 4.549785 4.726411 6.813643 4.472123 7.142680 8.276033 4.759752 4.826392 7.455274 2.809563 9.550599 8.845362 5.339496 5.396568 9.784810 2.190514 5.637012 3.449146 1.096201 3.923247 2.169711 3.436523 4.688442 4.574353 2.193591 4.950450 5.042626 6.813893 10.434421 9.312315 5.901297 5.988332 10.836339 6.373601 4.341504 0.000000 9.642926 7.486116 4.937601 9.180970 5.844647 11.228448 7.101079 8.176468 7.845163 9.999897 7.960327 10.153585 11.331612 8.703878 7.405698 10.266772 4.671928 12.526655 11.573360 8.921258 7.659497 12.618784 3.444136 8.429160 2.173909 3.923213 1.095296 3.442028 2.180462 6.985754 8.716804 5.927293 9.317642 7.017889 9.502251 13.437274 11.870862 9.669343 7.497492 13.611993 8.848305 2.526431 5.018440 0.000000 8.935162 6.533961 5.826517 8.379551 4.993155 10.504165 6.424713 7.037150 7.013966 9.254111 6.830384 9.354162 10.583516 6.967017 6.992405 9.445121 4.737266 11.795071 10.786531 7.250153 7.273225 11.868125 3.445433 7.401082 3.922004 2.175223 3.442289 1.095351 2.179672 6.980767 7.039474 4.486928 7.158766 7.176655 8.641603 12.734373 11.082849 7.635093 7.668063 12.877044 7.887218 5.016393 2.492927 4.347886 0.000000 10.279997 7.790212 6.174589 9.707090 6.210637 11.871078 7.650491 8.527849 8.301706 10.611327 8.273815 10.662874 11.922985 8.671416 8.049626 10.689470 5.430289 13.121853 12.014984 8.843116 8.233685 13.144956 3.930214 8.632455 3.440437 3.441007 2.181734 2.179574 1.095629 7.891550 8.786142 5.946063 9.082938 7.972126 9.834933 14.079719 12.250574 9.365619 8.312859 14.140475 9.008000 4.358265 4.338615 2.513095 2.510510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H17N3O2S</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="-1.615952"
                                 y3="2.337008"
                                 z3="-0.559344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.090348"
                                 y3="-2.040096"
                                 z3="0.604743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.099928"
                                 y3="-0.474907"
                                 z3="-1.941799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.517544"
                                 y3="-0.30008"
                                 z3="0.01761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.189184"
                                 y3="-0.657045"
                                 z3="0.193161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.163179"
                                 y3="1.251374"
                                 z3="-0.450885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.034758"
                                 y3="0.030561"
                                 z3="-0.202448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.18454"
                                 y3="1.457202"
                                 z3="0.412487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.237805"
                                 y3="-0.863983"
                                 z3="0.177427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.857295"
                                 y3="1.057898"
                                 z3="-0.33377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.027555"
                                 y3="2.359364"
                                 z3="0.34241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.766578"
                                 y3="-0.989424"
                                 z3="0.138378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.762336"
                                 y3="-0.012621"
                                 z3="-0.179291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.373015"
                                 y3="3.129949"
                                 z3="1.482332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.798855"
                                 y3="2.492146"
                                 z3="-0.841462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.088745"
                                 y3="-2.317152"
                                 z3="0.469069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.190299"
                                 y3="-0.905594"
                                 z3="-0.74771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.127034"
                                 y3="-0.359016"
                                 z3="-0.176099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.464874"
                                 y3="-2.65058"
                                 z3="0.466898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.473756"
                                 y3="4.013418"
                                 z3="1.447724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.898065"
                                 y3="3.376351"
                                 z3="-0.875141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.465358"
                                 y3="-1.691972"
                                 z3="0.151303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.365518"
                                 y3="-1.708461"
                                 z3="-0.270286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.239461"
                                 y3="4.139378"
                                 z3="0.265982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.15666"
                                 y3="-2.363305"
                                 z3="-1.248795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.722308"
                                 y3="-1.812178"
                                 z3="1.099991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.273079"
                                 y3="-3.132219"
                                 z3="-0.862081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.843798"
                                 y3="-2.578401"
                                 z3="1.484725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.617086"
                                 y3="-3.245443"
                                 z3="0.506248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.002631"
                                 y3="0.129202"
                                 z3="-1.309142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.54314"
                                 y3="1.390216"
                                 z3="1.455384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.134621"
                                 y3="-1.258006"
                                 z3="1.01965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.77529"
                                 y3="3.040532"
                                 z3="2.398035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.560983"
                                 y3="1.893017"
                                 z3="-1.726528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.316311"
                                 y3="-3.047963"
                                 z3="0.71381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.887176"
                                 y3="0.388349"
                                 z3="-0.419935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.762951"
                                 y3="-3.674484"
                                 z3="0.716602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.730451"
                                 y3="4.601395"
                                 z3="2.335646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.490717"
                                 y3="3.464973"
                                 z3="-1.791879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.518266"
                                 y3="-1.993223"
                                 z3="0.162789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.093761"
                                 y3="4.824659"
                                 z3="0.234436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.877788"
                                 y3="-2.251205"
                                 z3="-2.301552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.158773"
                                 y3="-1.265489"
                                 z3="1.864986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.875147"
                                 y3="-3.641232"
                                 z3="-1.622406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.120088"
                                 y3="-2.647158"
                                 z3="2.542425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.486158"
                                 y3="-3.840938"
                                 z3="0.807086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 17 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.3299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17N3O2S/c27-21(16-11-5-2-6-12-16)25-19-20(15-9-3-1-4-10-15)29-23-24-17-13-7-8-14-18(17)26(23)22(19)28/h1-14,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,20,21,27,28,22,19,14,15,25,26,18,16,11,23,13,12,7,8,17,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,27.1,28.1/rA:46SO1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s1s4s6;s8;s4;s6s12;s11;s11;s12;s3s5;s13;s16;s14;s15;s18s19;s17;s20s21;s23;s23;s25;s26;s27s28;s7;s8;s5;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2282825 0.0984719 0.0745471</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= 22578 NPrTT= 116099 LenC2= 18261 LenP2D= 55476.</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= 332 RedAO= T EigKep= 6.58D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 310 312 312 313 313 MxSgAt= 46 MxSgA2= 46.</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">-1597.26470931360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.09530278810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.169406525499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.12236000493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.027057216836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.66087888924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.538518884305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.71202954004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051150650801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79043563709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078406097049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79705397816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006618341068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79873924846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001685270298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79902497606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285727599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79908208311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057107050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79909062544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008542333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79919637237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105746929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921163195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015259582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79920215097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009480983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921375741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011606447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921427002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000512611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921428816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921428846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.79921428851</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">-1597.79921428849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1597.79921429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.590842479494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.128457292878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.244602847497e+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=      353842 IEndB=      353842 NGot=   939524096 MDV=   939297451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297451 LenY=   939186786</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523300 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= 690000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 8.70D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.26D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 8.80D-01 9.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 7.76D-04 2.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 2.40D-07 4.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.26D-11 2.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.99D-15 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 701 with 141 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 305.46 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">427.478 26.651 285.240 1.730 -8.334 203.648</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">716.048 16.435 537.905 2.894 -43.028 464.492</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">PT9112S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T20:21:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.12133 -18.78509 -18.74810 -14.09202 -14.04309 -14.01272 -10.04802 -10.01594 -10.00902 -9.98242 -9.97429 -9.96090 -9.94657 -9.93390 -9.93312 -9.92710 -9.92383 -9.92305 -9.92057 -9.92056 -9.91998 -9.91916 -9.91742 -9.91708 -9.91652 -9.91632 -9.91573 -9.91441 -9.91280 -7.72221 -5.74548 -5.74068 -5.73122 -1.00340 -0.96137 -0.95241 -0.86753 -0.84470 -0.80118 -0.79229 -0.78665 -0.76299 -0.71623 -0.70741 -0.69626 -0.69060 -0.68539 -0.67881 -0.67069 -0.62320 -0.61383 -0.58045 -0.56666 -0.56257 -0.55812 -0.55714 -0.54589 -0.53554 -0.52127 -0.49998 -0.48196 -0.47480 -0.46645 -0.45635 -0.44601 -0.43831 -0.43468 -0.42118 -0.41792 -0.41622 -0.41109 -0.40377 -0.39815 -0.39596 -0.39289 -0.38873 -0.38442 -0.37903 -0.37335 -0.37140 -0.36459 -0.34973 -0.33633 -0.33538 -0.33026 -0.32893 -0.32591 -0.32441 -0.31641 -0.31462 -0.31368 -0.30677 -0.28903 -0.25513 -0.25339 -0.24414 -0.24155 -0.24094 -0.23767 -0.23524 -0.23136 -0.22471 -0.22004 -0.20481</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.09963 -0.08454 -0.06638 -0.05704 -0.05295 -0.04791 -0.02943 -0.02195 -0.00321 0.00001 0.02132 0.05499 0.07707 0.08136 0.08847 0.09018 0.09120 0.09768 0.10018 0.10360 0.11326 0.12047 0.12434 0.12620 0.12698 0.13030 0.13310 0.13952 0.14263 0.14795 0.15013 0.15262 0.15662 0.15836 0.16728 0.17635 0.18421 0.19035 0.19840 0.20147 0.20638 0.21559 0.21863 0.22665 0.23011 0.23662 0.24086 0.24849 0.25191 0.25676 0.26133 0.26438 0.26746 0.27400 0.27557 0.28196 0.28403 0.28813 0.28977 0.29854 0.30213 0.30533 0.30803 0.31481 0.31970 0.32429 0.32968 0.33486 0.33730 0.34162 0.34523 0.35031 0.35215 0.35288 0.35654 0.35885 0.36407 0.36576 0.36870 0.37036 0.37489 0.37738 0.38034 0.38511 0.39138 0.39440 0.39876 0.40100 0.40406 0.40657 0.40925 0.41142 0.41693 0.42161 0.42342 0.42748 0.42883 0.43406 0.44466 0.45392 0.45614 0.45921 0.46943 0.47420 0.48229 0.48857 0.49237 0.50477 0.51418 0.51993 0.52817 0.53826 0.55506 0.56351 0.57665 0.58247 0.58894 0.59479 0.59821 0.60234 0.60418 0.60966 0.61378 0.61578 0.61683 0.62747 0.64122 0.64709 0.65222 0.65706 0.67112 0.67613 0.68493 0.69191 0.69921 0.71114 0.72157 0.73508 0.75360 0.76763 0.77953 0.80069 0.81426 0.81832 0.83239 0.85524 0.85959 0.87422 0.88316 0.89831 0.90193 0.91268 0.91311 0.92071 0.92872 0.93198 0.94202 0.95182 0.95894 0.96559 0.98571 0.98779 0.99055 1.01543 1.01948 1.03308 1.03672 1.05962 1.07033 1.09065 1.09435 1.11980 1.12889 1.13919 1.15138 1.16133 1.17131 1.17808 1.20704 1.22663 1.24155 1.25365 1.30056 1.30540 1.32272 1.34907 1.36874 1.43091 1.45776 1.47604 1.47774 1.50919 1.57487 1.66542 1.73361 5.11806 5.14145 5.24083 7.48052 22.27281 22.31122 22.33975 22.44181 22.44846 22.48577 22.52054 22.53861 22.54006 22.54755 22.57185 22.58241 22.59941 22.63371 22.64189 22.65151 22.66168 22.66955 22.67154 22.68875 22.76135 22.76399 22.77163 31.47721 31.51502 31.55121 41.51320 41.56983 191.74550</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.346010 -0.208724 -0.288990 -0.217567 -0.415000 0.004855 -0.104730 -0.706355 0.082623 -0.220555 0.576205 0.339828 -0.034249 -0.430577 -0.358577 -0.335272 0.200489 -0.331376 -0.218592 -0.225823 -0.246135 -0.223563 0.267408 -0.238820 -0.343007 -0.365102 -0.224926 -0.232908 -0.224654 0.313108 0.306572 0.327379 0.232798 0.283054 0.291664 0.256983 0.229832 0.230379 0.236323 0.231693 0.233068 0.272801 0.232711 0.234158 0.231471 0.234088</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.346010 -0.208724 -0.288990 -0.217567 -0.087621 0.004855 0.208378 -0.399783 0.082623 -0.220555 0.576205 0.339828 -0.034249 -0.197778 -0.075523 -0.043608 0.200489 -0.074393 0.011239 0.004556 -0.009812 0.008130 0.267408 -0.005752 -0.070207 -0.132392 0.009232 -0.001436 0.009434</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">1.17162854e+00 -5.36104902e-01 1.33199806e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.27478490e+02 2.66505192e+01 2.85239541e+02 1.73004363e+00 -8.33389969e+00 2.03647796e+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">-1.4334 -0.0008 0.0012 0.0018 5.0735 6.8994 22.0399 23.5485 30.6151</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">22.0191 23.5447 30.4966 31.8518 45.2050 62.8256 85.6695 93.9436 98.5502 125.9144 138.0727 160.7212 168.4295 183.8518 213.1894 239.6902 265.0179 283.4215 309.6943 331.9419 339.8700 390.9229 394.5300 403.4325 405.7971 421.8260 429.9669 439.5047 450.5082 490.2585 516.5138 553.4952 558.4493 572.3344 589.8771 613.3671 614.4449 623.2297 625.6932 644.8307 659.2524 665.7238 686.8336 697.4921 704.5198 705.0501 760.2571 764.5378 772.0124 790.0012 794.1341 813.7887 833.1191 852.4786 857.3251 867.6539 880.0122 904.6104 929.0346 938.7883 955.3128 977.6061 977.9807 986.0244 988.0614 990.2204 991.2670 1000.3943 1006.3578 1011.2656 1020.3579 1024.2584 1035.3269 1071.8006 1084.8373 1088.4144 1098.4712 1148.3345 1155.9893 1160.3734 1171.9885 1174.7157 1175.1029 1183.8835 1190.7792 1197.5258 1213.0077 1222.2309 1247.2541 1266.7560 1287.8073 1298.0119 1317.4108 1322.2656 1338.1004 1357.3701 1386.2007 1388.7547 1394.9631 1432.9226 1436.4470 1446.0957 1456.3115 1463.1122 1464.8484 1486.7499 1487.4712 1572.2191 1592.5790 1593.5545 1601.9107 1607.0390 1612.0622 1612.8496 1620.3196 2965.4648 3032.7223 3119.1842 3126.7494 3132.9224 3135.2387 3138.7330 3145.5160 3147.7730 3156.4258 3157.5305 3159.8030 3169.1406 3171.1409 3175.8748 3199.9625 3527.4809</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.8114 4.1259 6.2237 6.6633 4.8219 5.0613 5.9860 7.1380 7.0707 7.0414 6.4794 5.7393 6.2806 5.4136 6.5492 5.0791 6.8625 6.0402 6.1353 4.9633 8.3758 8.7149 7.0206 2.9071 2.9352 7.3392 4.1319 3.8173 4.0228 3.8743 4.5522 1.8622 4.7943 3.8826 6.5028 6.3575 6.3335 7.0767 6.0495 8.2807 6.2014 6.1199 5.2561 4.0599 1.6229 1.5644 3.1384 3.4111 1.8687 2.2546 2.3943 5.9087 5.6119 1.2578 1.2489 7.0004 1.4033 6.4175 1.4449 1.4352 1.3762 3.9243 1.6156 1.4753 1.3065 4.8105 4.6470 1.3577 1.3398 2.0859 3.6876 2.5718 2.4973 2.9886 1.7138 1.7949 2.2781 1.9098 1.5467 1.4451 3.3752 1.0595 1.0669 1.9965 1.2662 1.1287 1.9029 2.8854 1.5881 1.8608 1.4999 2.0621 1.3331 1.3053 7.1007 1.3382 9.2642 5.5295 5.7744 2.2222 2.9137 2.1531 4.7262 3.7446 1.9573 2.2480 2.3503 6.1030 7.6600 6.1853 7.3733 7.1472 6.0044 5.9264 8.5403 1.0805 1.0864 1.0878 1.0860 1.0871 1.0880 1.0866 1.0915 1.0925 1.0959 1.0925 1.0960 1.1013 1.1010 1.0975 1.0959 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0017 0.0013 0.0034 0.0040 0.0058 0.0118 0.0259 0.0371 0.0405 0.0658 0.0728 0.0873 0.1050 0.1078 0.1754 0.1719 0.2840 0.2859 0.3467 0.3222 0.5700 0.7847 0.6438 0.2788 0.2848 0.7694 0.4501 0.4344 0.4810 0.5486 0.7155 0.3361 0.8809 0.7493 1.3331 1.4092 1.4088 1.6195 1.3954 2.0287 1.5880 1.5980 1.4609 1.1637 0.4746 0.4582 1.0688 1.1748 0.6562 0.8290 0.8897 2.3055 2.2949 0.5385 0.5408 3.1051 0.6403 3.0941 0.7348 0.7452 0.7400 2.2098 0.9104 0.8451 0.7515 2.7791 2.6903 0.8005 0.7995 1.2568 2.2620 1.5897 1.5771 2.0228 1.1883 1.2528 1.6196 1.4838 1.2178 1.1464 2.7315 0.8615 0.8680 1.6486 1.0578 0.9536 1.6497 2.5396 1.4555 1.7593 1.4656 2.0470 1.3631 1.3447 7.4908 1.4527 10.4884 6.2833 6.6204 2.6883 3.5422 2.6528 5.9057 4.7229 2.4746 2.9277 3.0638 8.8883 11.4466 9.2543 11.1477 10.8753 9.1936 9.0830 13.2107 5.5985 5.8871 6.2359 6.2553 6.2866 6.3011 6.3071 6.3630 6.3779 6.4332 6.4175 6.4473 6.5168 6.5232 6.5220 6.6117 7.8917</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.2596 0.4404 0.7348 0.2496 0.7537 0.6118 1.4083 10.4356 1.5255 0.0940 1.4369 1.8047 0.2386 3.5491 3.4553 7.0654 2.7317 12.6206 4.4923 15.1603 5.3161 4.9657 3.2421 0.2099 0.4253 15.2376 17.9609 7.5355 0.0999 19.3306 57.1535 44.6793 38.2525 0.4834 0.4170 2.1202 0.8499 2.9945 2.1742 4.9350 10.1658 2.7756 6.4730 1.7578 86.1259 96.8067 19.2597 25.9990 59.5272 23.0071 22.5785 2.4108 6.5267 1.5138 1.4904 4.0642 0.1447 1.2668 6.1724 1.8651 5.1252 16.6767 1.6750 2.3037 0.0735 0.3308 1.5432 0.4069 1.0680 9.2976 15.3633 2.8387 6.8808 8.3866 22.1825 7.1115 2.4297 57.7208 21.7459 51.2336 43.9038 1.1976 1.1477 7.1810 19.4801 5.6050 27.0499 1.4462 12.9637 37.5977 0.3273 112.1653 1.1441 7.7774 467.8192 9.2433 1.6705 2.3582 73.8885 34.8430 234.6546 8.9408 240.9913 60.8953 153.5265 9.1968 102.5579 108.0521 75.2631 11.3699 63.4603 21.9907 8.4105 0.3641 8.7310 61.9609 4.9073 6.1119 4.5781 1.1699 3.3338 4.7757 19.7788 21.3455 18.3776 19.7723 15.8588 21.7011 22.5921 16.5130 3.7454 31.4764</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dictRef="cc:rotconst"
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               <property>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3249 -4.5650 -5.7599 7.0284 3.1276 2.6008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.9303 -15.8530 17.9495 75.5703 -113.0094 12.6867 39.8500 5.0881 14.0063 1.6511</array>
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                  <bond atomRefs2="a20 a38" order="S"/>
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                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
