<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.3262"
                        y3="-1.1917"
                        z3="-0.6032"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.7457"
                        y3="0.9032"
                        z3="0.2765"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.9217"
                        y3="-0.1998"
                        z3="-1.0879"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.7183"
                        y3="-0.0882"
                        z3="-0.0275"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.1454"
                        y3="-0.0457"
                        z3="0.0753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1099"
                        y3="-1.2848"
                        z3="-0.5050"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4387"
                        y3="0.4686"
                        z3="0.0065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0827"
                        y3="2.2036"
                        z3="0.8248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.8698"
                        y3="-1.2227"
                        z3="-0.2941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8265"
                        y3="-2.4128"
                        z3="-0.8612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.5404"
                        y3="-0.3799"
                        z3="0.1907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.2064"
                        y3="-2.3736"
                        z3="-0.7489"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.2771"
                        y3="0.0996"
                        z3="0.6024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.9423"
                        y3="1.0507"
                        z3="0.5036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4424"
                        y3="0.7568"
                        z3="-0.3341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2874"
                        y3="1.1472"
                        z3="0.1487"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5305"
                        y3="3.1634"
                        z3="-0.2582"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.2721"
                        y3="-1.2634"
                        z3="-0.2165"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.2246"
                        y3="-0.6794"
                        z3="-1.5656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.1561"
                        y3="0.4173"
                        z3="-1.9978"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9087"
                        y3="0.9075"
                        z3="-1.6488"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.1454"
                        y3="1.2780"
                        z3="-0.0174"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.0045"
                        y3="0.5853"
                        z3="-0.1656"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.3388"
                        y3="0.9930"
                        z3="0.5737"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.3808"
                        y3="-1.0316"
                        z3="1.0988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.8822"
                        y3="-0.0905"
                        z3="1.9359"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.0044"
                        y3="-0.1650"
                        z3="0.2153"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.9717"
                        y3="-1.2113"
                        z3="2.4194"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.7266"
                        y3="-0.7426"
                        z3="2.8371"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.2628"
                        y3="0.4086"
                        z3="-1.3769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.2130"
                        y3="2.6523"
                        z3="1.3197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7924"
                        y3="2.1143"
                        z3="1.6516"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3343"
                        y3="-3.3111"
                        z3="-1.2197"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7697"
                        y3="-3.2629"
                        z3="-1.0280"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.5339"
                        y3="2.0012"
                        z3="0.8063"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2927"
                        y3="2.1718"
                        z3="0.5078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.6847"
                        y3="3.4232"
                        z3="-0.9054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.3069"
                        y3="2.7567"
                        z3="-0.9111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.9022"
                        y3="4.0919"
                        z3="0.1865"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.8162"
                        y3="-2.1640"
                        z3="-0.4976"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.4975"
                        y3="-1.6310"
                        z3="-1.1057"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.1302"
                        y3="-0.9108"
                        z3="-2.6347"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.5454"
                        y3="0.5256"
                        z3="-3.0037"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.3055"
                        y3="1.4072"
                        z3="-2.4029"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.1285"
                        y3="2.2990"
                        z3="0.3564"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.1074"
                        y3="-0.4259"
                        z3="-0.5430"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.8996"
                        y3="1.8604"
                        z3="0.9106"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.3696"
                        y3="-1.3999"
                        z3="0.8533"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.9222"
                        y3="0.2605"
                        z3="2.3059"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.0873"
                        y3="-0.2150"
                        z3="0.2681"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.6260"
                        y3="-1.7125"
                        z3="3.1272"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.4131"
                        y3="-0.8835"
                        z3="3.8677"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.9843"
                        y3="1.3208"
                        z3="-1.9148"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.2331"
                        y3="0.0750"
                        z3="-1.7572"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.3841"
                        y3="0.6710"
                        z3="-0.3216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 27 H 25 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3672999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22794.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=000111560.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000111560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">6 7 4 7 8 11 19 20 5 6 9 14 10 16 17 31 32 12 18 12 33 13 25 34 15 26 24 35 21 22 23 36 37 38 39 27 40 30 41 42 21 43 44 23 45 46 27 47 28 48 29 49 50 29 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.7888 1.7723 1.4217 1.4036 1.4509 1.3463 1.4683 1.3397 1.4314 1.4248 1.4306 1.4215 1.383 1.344 1.5148 1.0966 1.0933 1.4041 1.405 1.385 1.0852 1.4126 1.3984 1.0891 1.4162 1.4037 1.3994 1.0779 1.4031 1.4332 1.4434 1.0857 1.0962 1.0929 1.0945 1.389 1.0891 1.5157 1.0916 1.0979 1.385 1.084 1.0873 1.3429 1.0874 1.0842 1.3829 1.0865 1.3941 1.0833 1.3966 1.0871 1.0853 1.3944 1.0864 1.0864 1.095 1.0943 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 4 4 7 11 11 19 2 2 5 4 4 9 1 1 4 1 1 2 2 2 2 17 17 31 5 5 12 6 6 12 3 3 13 9 9 10 11 11 15 5 5 24 13 13 21 7 7 23 8 8 8 37 37 38 9 9 27 3 3 3 30 30 41 3 3 21 15 15 20 15 15 23 16 16 22 14 14 27 11 11 28 13 13 29 18 18 24 25 25 29 26 26 28 19 19 19 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">7 7 8 8 19 20 20 5 6 6 9 14 14 4 10 10 2 16 16 17 31 32 31 32 32 12 18 18 12 33 33 13 25 25 10 34 34 15 26 26 24 35 35 21 22 22 23 36 36 37 38 39 38 39 39 27 40 40 30 41 42 41 42 42 21 43 43 20 44 44 23 45 45 22 46 46 27 47 47 28 48 48 29 49 49 24 50 50 29 51 51 28 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">88.0846 112.3327 123.154 124.5055 121.1047 123.0087 115.8866 130.2392 111.4194 118.3414 117.5076 127.1181 115.3736 113.608 123.0221 123.3699 114.542 117.0679 128.3899 111.4914 110.6736 111.3062 107.3276 113.6119 101.9433 121.2499 120.9945 117.7554 118.1808 121.6814 120.1378 118.9906 120.5862 120.4232 121.3449 120.5274 118.1273 119.4656 118.8499 121.6845 122.8694 123.5287 113.6018 118.2674 123.7796 117.953 123.1696 120.4853 116.3435 110.1311 113.6608 110.3289 106.4752 107.5079 108.4899 121.3636 120.5515 118.0849 109.4422 111.687 108.0206 113.7088 109.3551 104.3603 120.4368 118.1 121.4615 119.8309 120.9883 119.1806 123.838 115.5608 120.6003 122.381 121.5871 116.031 120.1214 119.8481 120.0305 119.9229 124.0409 116.0191 120.409 121.8752 117.7155 119.2754 120.314 120.4104 120.1615 119.9915 119.8461 120.2334 119.8832 119.8833 111.2619 110.1986 111.6024 107.9854 107.5896 108.0594</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">7 7 6 6 7 7 8 8 4 4 8 8 4 4 4 7 7 7 19 19 20 20 11 11 11 20 20 20 11 11 19 19 2 2 6 6 2 2 5 5 4 4 14 14 4 4 9 9 1 1 4 4 1 1 2 2 2 2 2 31 31 31 32 32 32 5 5 18 18 5 5 12 12 6 6 33 33 3 3 25 25 3 3 13 13 11 11 26 26 11 11 15 15 5 5 35 35 13 13 22 22 13 13 21 21 7 7 36 36 9 9 40 40 3 3 3 41 41 41 42 42 42 3 3 43 43 15 15 45 45 14 14 47 47 11 11 48 48 13 13 49 49 25 25 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 8 8 11 11 11 11 19 19 19 19 19 19 20 20 20 20 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 13 13 13 13 25 25 25 25 15 15 15 15 26 26 26 26 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 30 30 30 30 30 30 30 30 30 21 21 21 21 23 23 23 23 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="146">4 10 2 16 5 6 5 6 1 16 1 16 17 31 32 17 31 32 13 25 13 25 30 41 42 30 41 42 21 43 21 43 9 14 9 14 1 10 1 10 12 18 12 18 24 35 24 35 12 33 12 33 23 36 23 36 37 38 39 37 38 39 37 38 39 10 34 10 34 27 40 27 40 9 34 9 34 15 26 15 26 28 48 28 48 21 22 21 22 29 49 29 49 27 47 27 47 20 44 20 44 23 45 23 45 22 46 22 46 24 50 24 50 53 54 55 53 54 55 53 54 55 15 44 15 44 16 46 16 46 18 50 18 50 29 51 29 51 28 52 28 52 26 52 26 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">0.0378 179.971 0.67 -179.1716 -178.7259 1.2074 2.2547 -177.8121 -1.2168 178.6032 177.787 -2.393 -81.6126 159.0012 46.3836 99.4881 -19.8981 -132.5158 -179.9996 -0.0042 0.0114 -179.9932 -89.988 36.829 151.0373 90.0018 -143.1813 -28.973 0.0113 179.5416 -179.9782 -0.448 -179.2462 1.0585 0.8245 -178.8709 -0.7124 179.3546 179.2297 -0.7033 -0.4112 179.7495 179.3199 -0.5194 -179.8236 0.0446 0.4755 -179.6564 -179.8231 0.2215 0.1036 -179.8518 -0.1819 179.3442 -179.9981 -0.472 -68.7955 50.5705 172.6822 52.5573 171.9232 -65.965 164.4564 -76.1777 45.934 -0.1914 -179.9378 179.6529 -0.0935 0.2429 -179.8724 -179.6018 0.2829 0.3508 -179.8969 -179.6931 0.0592 -0.0125 179.9608 179.9922 -0.0346 -179.9633 1.6058 0.032 -178.3989 -0.0083 179.9603 -179.9808 -0.0121 0.0154 179.8506 179.988 -0.1768 -0.1406 179.854 179.9793 -0.026 0.0305 -179.8393 -179.94 0.1901 -92.0524 88.2931 87.9164 -91.7382 -179.9981 0.3671 0.4576 -179.1772 0.1205 179.9634 -179.767 0.0759 -58.5363 -178.2849 61.6522 175.8006 56.052 -64.0109 59.6092 -60.1394 179.7977 -0.0326 179.8396 -179.5469 0.3254 -179.2536 0.4002 0.3844 -179.9618 -0.1725 179.9848 179.8328 -0.0099 -0.0099 -179.6579 178.5433 -1.1046 0.0063 179.8876 -179.8356 0.0457 -0.0093 -179.8905 179.6392 -0.2421</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">315</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 139305 LenC2= 20034 LenP2D= 60094.</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= 358 RedAO= T EigKep= 3.16D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 14 out of a maximum of 315</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="305">3.42208 3.41919 2.70298 2.62607 2.82050 2.67076 2.82586 2.60304 2.74142 2.66825 2.75534 2.71486 2.67614 2.66208 2.91314 2.08534 2.07846 2.71204 2.70761 2.62977 2.06582 2.73217 2.69304 2.06890 2.78089 2.69977 2.64245 2.05783 2.71177 2.69987 2.67007 2.06977 2.08525 2.08452 2.08701 2.63518 2.07054 2.91352 2.08397 2.08490 2.61829 2.06476 2.06190 2.65618 2.06942 2.07791 2.69361 2.06899 2.64604 2.06294 2.64397 2.06424 2.06761 2.68392 2.06818 2.06736 2.08570 2.08648 2.08438 1.56306 2.01893 2.18292 2.07543 2.12521 2.08818 2.06895 2.25497 1.94406 2.08415 2.03145 2.20496 2.04624 1.96037 2.16273 2.16005 1.93565 2.14506 2.20245 1.97973 1.86873 1.87766 1.92816 1.95413 1.84863 2.11591 2.08826 2.07875 2.05460 2.10985 2.11868 2.08571 2.10026 2.09721 2.11645 2.07159 2.09496 2.10308 2.04788 2.13222 2.12016 2.11621 2.04612 2.01987 2.12928 2.13403 2.17188 2.06039 2.05070 1.94497 1.95440 1.91287 1.87534 1.88603 1.88796 2.11826 2.06475 2.10010 1.97071 1.89684 1.86612 1.94547 1.92061 1.85907 2.14401 2.02254 2.11662 2.12536 2.11272 2.04500 2.19657 2.06207 2.02455 2.16107 2.04787 2.07424 2.11064 2.08354 2.08894 2.10313 2.10619 2.07386 2.13088 2.08619 2.06611 2.08114 2.10515 2.09669 2.09757 2.08810 2.09751 2.08968 2.09725 2.09625 1.93778 1.91133 1.95594 1.88451 1.88641 1.88574 0.03423 -3.09895 0.00803 -3.14137 -3.06905 0.07602 0.19088 -2.94723 -0.04925 3.10047 2.98173 -0.15174 -1.70984 2.44172 0.46129 1.55362 -0.57801 -2.55843 3.11613 -0.02927 0.01954 -3.12586 -1.40829 0.75972 2.76016 1.68879 -2.42640 -0.42595 -0.01435 3.13514 -3.11239 0.03710 -3.04559 0.13224 0.09228 -3.01307 -0.06684 3.06635 3.07785 -0.07215 -0.05072 3.11546 3.05804 -0.05896 -3.12864 0.05409 0.04946 -3.05099 3.13464 0.00442 0.00241 -3.12781 -0.08150 3.03725 3.05105 -0.11338 -1.06507 1.03612 3.13133 1.03316 3.13435 -1.05362 3.08902 -1.09298 1.00224 -0.01714 -3.13783 3.09999 -0.02070 0.02528 -3.12946 -3.09224 0.03620 0.04227 -3.12050 -3.11075 0.00966 -0.01018 3.13509 3.13521 -0.00269 -3.13200 0.01187 0.00576 -3.13356 -0.00436 3.13211 3.13336 -0.01335 -0.00117 3.13805 -3.13901 0.00021 -0.00510 -3.13390 3.09694 -0.03186 0.01011 3.13592 -3.12634 -0.00054 3.10705 -0.03388 -0.04000 3.10226 3.10121 -0.03728 -0.01766 3.12703 0.02034 3.14021 -3.10784 0.01203 -1.05281 -3.13220 1.05859 3.08928 1.00989 -1.08250 1.03072 -1.04867 -3.14106 -0.00104 -3.12743 3.13224 0.00585 3.12873 -0.01600 -0.01352 3.12493 -0.03098 3.13222 3.09778 -0.02220 -0.00491 3.13986 3.13445 -0.00397 0.00204 3.14154 -3.13721 0.00229 0.00103 -3.13848 3.13943 -0.00008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000020 0.006752 0.001329</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">-3.121693e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">6 7 4 7 8 11 19 20 5 6 9 14 10 16 17 31 32 12 18 12 33 13 25 34 15 26 24 35 21 22 23 36 37 38 39 27 40 30 41 42 21 43 44 23 45 46 27 47 28 48 29 49 50 29 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.8109 1.8095 1.4303 1.3896 1.4927 1.4134 1.4954 1.3774 1.4507 1.412 1.4579 1.4367 1.4162 1.4087 1.5415 1.1035 1.0999 1.4351 1.4328 1.3916 1.0932 1.4457 1.4251 1.0948 1.4716 1.4287 1.3983 1.0889 1.4351 1.4287 1.4129 1.0952 1.1034 1.1031 1.1044 1.3944 1.0957 1.5417 1.1028 1.1033 1.3855 1.0926 1.0911 1.4056 1.095 1.0995 1.4254 1.0948 1.4002 1.0916 1.3991 1.0923 1.0941 1.4203 1.0944 1.094 1.1037 1.1041 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 4 4 7 11 11 19 2 2 5 4 4 9 1 1 4 1 1 2 2 2 2 17 17 31 5 5 12 6 6 12 3 3 13 9 9 10 11 11 15 5 5 24 13 13 21 7 7 23 8 8 8 37 37 38 9 9 27 3 3 3 30 30 41 3 3 21 15 15 20 15 15 23 16 16 22 14 14 27 11 11 28 13 13 29 18 18 24 25 25 29 26 26 28 19 19 19 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">7 7 8 8 19 20 20 5 6 6 9 14 14 4 10 10 2 16 16 17 31 32 31 32 32 12 18 18 12 33 33 13 25 25 10 34 34 15 26 26 24 35 35 21 22 22 23 36 36 37 38 39 38 39 39 27 40 40 30 41 42 41 42 42 21 43 43 20 44 44 23 45 45 22 46 46 27 47 47 28 48 48 29 49 49 24 50 50 29 51 51 28 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">89.553 115.6775 125.0733 118.9113 121.7615 119.6408 118.5479 129.2035 111.388 119.4082 116.3955 126.3315 117.2421 112.3236 123.9104 123.7641 110.9023 122.8918 126.2041 113.425 107.0669 107.5805 110.4802 111.9618 105.9261 121.2357 119.6504 119.099 117.7175 120.88 121.3992 119.5012 120.3269 120.1715 121.2622 118.6902 120.0368 120.5055 117.3295 122.1647 121.4751 121.2467 117.2381 115.7219 121.9923 122.285 124.435 118.0512 117.5016 111.4418 111.9795 109.5917 107.4496 108.0673 108.1697 121.3648 118.3029 120.3279 112.9131 108.6799 106.9188 111.4707 110.0399 106.5201 122.8451 115.8823 121.2711 121.776 121.0573 117.1611 125.859 118.1371 116.0039 123.8374 117.3329 118.8294 120.9285 119.3865 119.6809 120.4957 120.6807 118.8236 122.0885 119.5274 118.3839 119.2421 120.6226 120.1235 120.1814 119.6456 120.1727 119.7327 120.17 120.0971 111.0254 109.5051 112.0737 107.9719 108.0868 108.0446</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">7 7 6 6 7 7 8 8 4 4 8 8 4 4 4 7 7 7 19 19 20 20 11 11 11 20 20 20 11 11 19 19 2 2 6 6 2 2 5 5 4 4 14 14 4 4 9 9 1 1 4 4 1 1 2 2 2 2 2 31 31 31 32 32 32 5 5 18 18 5 5 12 12 6 6 33 33 3 3 25 25 3 3 13 13 11 11 26 26 11 11 15 15 5 5 35 35 13 13 22 22 13 13 21 21 7 7 36 36 9 9 40 40 3 3 3 41 41 41 42 42 42 3 3 43 43 15 15 45 45 14 14 47 47 11 11 48 48 13 13 49 49 25 25 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">6 6 7 7 4 4 4 4 7 7 7 7 8 8 8 8 8 8 11 11 11 11 19 19 19 19 19 19 20 20 20 20 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 13 13 13 13 25 25 25 25 15 15 15 15 26 26 26 26 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 30 30 30 30 30 30 30 30 30 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">4 10 2 16 5 6 5 6 1 16 1 16 17 31 32 17 31 32 13 25 13 25 30 41 42 30 41 42 21 43 21 43 9 14 9 14 1 10 1 10 12 18 12 18 24 35 24 35 12 33 12 33 23 36 23 36 37 38 39 37 38 39 37 38 39 10 34 10 34 27 40 27 40 9 34 9 34 15 26 15 26 28 48 28 48 21 22 21 22 29 49 29 49 27 47 27 47 20 44 20 44 23 45 23 45 22 46 22 46 24 50 24 50 53 54 55 53 54 55 53 54 55 15 44 15 44 16 46 16 46 18 50 18 50 29 51 29 51 28 52 28 52 26 52 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">1.9374 -177.5705 0.4899 -179.964 -175.8205 4.3679 10.9569 -168.8547 -2.852 177.6204 170.8135 -8.7141 -98.0233 139.8435 26.3669 88.9554 -33.1778 -146.6544 178.5044 -1.7122 1.1084 -179.1082 -80.6155 43.6053 158.2243 96.808 -138.9712 -24.3522 -0.8376 179.6097 -178.3171 2.1301 -174.4951 7.5928 5.3035 -172.6086 -3.8181 175.6906 176.3495 -4.1418 -2.9188 178.4955 175.1894 -3.3962 -179.2529 3.1138 2.8507 -174.7827 179.5865 0.2404 0.1341 -179.212 -4.6156 174.0789 174.8588 -6.4466 -60.9712 59.4218 179.4609 59.2439 179.6369 -60.324 177.0474 -62.5596 57.4796 -0.982 -179.7818 177.6113 -1.1886 1.456 -179.3013 -177.16 2.0827 2.4302 -178.7859 -178.2273 0.5566 -0.5522 179.6499 179.6641 -0.1339 -179.4751 0.6481 0.3068 -179.57 -0.2747 179.4153 179.5133 -0.7968 -0.0677 179.7959 -179.862 0.0015 -0.2964 -179.5596 177.4279 -1.8352 0.5786 179.6977 -179.1104 0.0088 178.0633 -1.9213 -2.2671 177.7483 177.7125 -2.1137 -0.9886 179.1852 1.1711 179.9216 -178.0565 0.6941 -60.2721 -179.4049 60.7107 177.0512 57.9185 -61.966 59.1003 -60.0325 -179.9169 -0.0379 -179.1898 179.4913 0.3394 179.2296 -0.9466 -0.7855 179.0382 -1.7825 179.4606 177.4785 -1.2784 -0.2759 179.9005 179.6032 -0.2205 0.0999 179.9806 -179.7652 0.1156 0.0736 -179.8073 179.8963</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.3262"
                                 y3="-1.1917"
                                 z3="-0.6032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.7457"
                                 y3="0.9032"
                                 z3="0.2765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.9217"
                                 y3="-0.1998"
                                 z3="-1.0879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.7183"
                                 y3="-0.0882"
                                 z3="-0.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.1454"
                                 y3="-0.0457"
                                 z3="0.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1099"
                                 y3="-1.2848"
                                 z3="-0.5050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4387"
                                 y3="0.4686"
                                 z3="0.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0827"
                                 y3="2.2036"
                                 z3="0.8248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.8698"
                                 y3="-1.2227"
                                 z3="-0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.8265"
                                 y3="-2.4128"
                                 z3="-0.8612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.5404"
                                 y3="-0.3799"
                                 z3="0.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.2064"
                                 y3="-2.3736"
                                 z3="-0.7489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.2771"
                                 y3="0.0996"
                                 z3="0.6024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.9423"
                                 y3="1.0507"
                                 z3="0.5036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4424"
                                 y3="0.7568"
                                 z3="-0.3341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2874"
                                 y3="1.1472"
                                 z3="0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5305"
                                 y3="3.1634"
                                 z3="-0.2582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.2721"
                                 y3="-1.2634"
                                 z3="-0.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.2246"
                                 y3="-0.6794"
                                 z3="-1.5656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.1561"
                                 y3="0.4173"
                                 z3="-1.9978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9087"
                                 y3="0.9075"
                                 z3="-1.6488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.1454"
                                 y3="1.2780"
                                 z3="-0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.0045"
                                 y3="0.5853"
                                 z3="-0.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.3388"
                                 y3="0.9930"
                                 z3="0.5737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.3808"
                                 y3="-1.0316"
                                 z3="1.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.8822"
                                 y3="-0.0905"
                                 z3="1.9359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.0044"
                                 y3="-0.1650"
                                 z3="0.2153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.9717"
                                 y3="-1.2113"
                                 z3="2.4194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.7266"
                                 y3="-0.7426"
                                 z3="2.8371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.2628"
                                 y3="0.4086"
                                 z3="-1.3769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.2130"
                                 y3="2.6523"
                                 z3="1.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.7924"
                                 y3="2.1143"
                                 z3="1.6516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3343"
                                 y3="-3.3111"
                                 z3="-1.2197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.7697"
                                 y3="-3.2629"
                                 z3="-1.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.5339"
                                 y3="2.0012"
                                 z3="0.8063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.2927"
                                 y3="2.1718"
                                 z3="0.5078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.6847"
                                 y3="3.4232"
                                 z3="-0.9054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.3069"
                                 y3="2.7567"
                                 z3="-0.9111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.9022"
                                 y3="4.0919"
                                 z3="0.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.8162"
                                 y3="-2.1640"
                                 z3="-0.4976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.4975"
                                 y3="-1.6310"
                                 z3="-1.1057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.1302"
                                 y3="-0.9108"
                                 z3="-2.6347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.5454"
                                 y3="0.5256"
                                 z3="-3.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.3055"
                                 y3="1.4072"
                                 z3="-2.4029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.1285"
                                 y3="2.2990"
                                 z3="0.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.1074"
                                 y3="-0.4259"
                                 z3="-0.5430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.8996"
                                 y3="1.8604"
                                 z3="0.9106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.3696"
                                 y3="-1.3999"
                                 z3="0.8533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.9222"
                                 y3="0.2605"
                                 z3="2.3059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.0873"
                                 y3="-0.2150"
                                 z3="0.2681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.6260"
                                 y3="-1.7125"
                                 z3="3.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.4131"
                                 y3="-0.8835"
                                 z3="3.8677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.9843"
                                 y3="1.3208"
                                 z3="-1.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.2331"
                                 y3="0.0750"
                                 z3="-1.7572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.3841"
                                 y3="0.6710"
                                 z3="-0.3216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 25 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3672999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4311010 0.0486387 0.0478592</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.23222 -0.17873 -0.15169 -0.14829 -0.13141 -0.11163 -0.09817 -0.09254 -0.07786 -0.05077 -0.04374 -0.03416 -0.02568 -0.01871 -0.01704 -0.00981 -0.00559 -0.00077 0.00184 0.01122 0.01204 0.01844 0.02021 0.02488 0.02933 0.03121 0.03235 0.04078 0.04621 0.04825 0.05261 0.05523 0.06011 0.06466 0.07342 0.07509 0.07657 0.07800 0.08209 0.08488 0.08786 0.09215 0.10014 0.10676 0.11379 0.11591 0.12090 0.12289 0.12740 0.13060 0.13543 0.13681 0.14506 0.15059 0.15321 0.15478 0.15518 0.16005 0.16177 0.16695 0.17349 0.17574 0.17866 0.18242 0.18612 0.18870 0.19391 0.19579 0.20286 0.20638 0.20833 0.21368 0.21585 0.22073 0.22616 0.22905 0.23400 0.23929 0.24323 0.25336 0.25481 0.25682 0.25746 0.26265 0.26678 0.26975 0.27171 0.27401 0.27788 0.28493 0.28907 0.29254 0.29817 0.29980 0.30199 0.30557 0.30835 0.31051 0.31330 0.31566 0.32385 0.32579 0.32871 0.33374 0.33413 0.34013 0.34397 0.34800 0.35070 0.35636 0.36078 0.36484 0.37359 0.37888 0.38218 0.39087 0.39654 0.40186 0.40532 0.41201 0.42149 0.43324 0.43779 0.44190 0.44673 0.45070 0.45853 0.46421 0.46812 0.47747 0.49233 0.50353 0.51310 0.51586 0.52326 0.52710 0.53660 0.54182 0.54446 0.55169 0.55737 0.56406 0.57219 0.58810 0.59440 0.60170 0.60436 0.60779 0.61863 0.64858 0.65135 0.66280 0.66937 0.68789 0.70908 0.72076 0.74188 0.75055 0.76825 0.77469 0.80437 0.80493 0.81250 0.82741 0.83113 0.84586 0.85246 0.85482 0.85862 0.86212 0.87239 0.88838 0.89805 0.90400 0.90473 0.91806 0.92527 0.93887 0.95168 0.95331 0.96070 0.96553 0.98219 0.98879 0.99869 1.00280 1.01063 1.02224 1.03568 1.03599 1.04165 1.05387 1.06529 1.07474 1.08343 1.08822 1.09409 1.10778 1.11948 1.15209 1.15947 1.17080 1.19898 1.20967 1.21688 1.24100 1.27944 1.28789 1.31374 1.32063 1.34641 1.36125 1.37241 1.41011 1.43144 1.52504 5.01544 5.07108 5.22526 7.50184 22.17290 22.23147 22.34610 22.34849 22.39582 22.40667 22.41477 22.44201 22.45539 22.46370 22.50460 22.51656 22.51833 22.52160 22.54601 22.55845 22.56603 22.57322 22.60366 22.62699 22.62954 22.66887 22.67611 22.68754 22.69377 22.71914 22.74768 31.36851 31.46149 191.79308</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.004071"
                                 y3="-0.813421"
                                 z3="-0.670898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.996354"
                                 y3="-0.138085"
                                 z3="-0.539608">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.422795"
                                 y3="0.071388"
                                 z3="-0.378567">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.524132"
                                 y3="-0.869211"
                                 z3="-1.651406">
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                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.641929"
                                 y3="0.014659"
                                 z3="-0.175422">
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.072797"
                                 y3="0.881376"
                                 z3="1.659374">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.28937"
                                 y3="-0.604265"
                                 z3="-1.33677">
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.370404"
                                 y3="-1.4968"
                                 z3="-2.597703">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.88701"
                                 y3="0.108661"
                                 z3="0.393865">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.744936"
                                 y3="-1.378891"
                                 z3="-2.415282">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.574534"
                                 y3="0.528651"
                                 z3="0.830856">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.054621"
                                 y3="0.909084"
                                 z3="0.602772">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.366073"
                                 y3="0.01299"
                                 z3="0.168137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.428973"
                                 y3="0.381062"
                                 z3="0.440153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.02463"
                                 y3="2.422076"
                                 z3="1.675026">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.711467"
                                 y3="-0.471792"
                                 z3="-1.222575">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.336378"
                                 y3="-1.256935"
                                 z3="-1.185242">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.868627"
                                 y3="-1.282588"
                                 z3="-1.293675">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.591566"
                                 y3="-0.903391"
                                 z3="-0.912985">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.053605"
                                 y3="0.397024"
                                 z3="0.581827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.849066"
                                 y3="-0.013653"
                                 z3="-0.014879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.446137"
                                 y3="1.025157"
                                 z3="0.676607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.05274"
                                 y3="0.618036"
                                 z3="1.036073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.51002"
                                 y3="1.456102"
                                 z3="1.915728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.289413"
                                 y3="0.317035"
                                 z3="-0.228499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.940591"
                                 y3="1.523244"
                                 z3="2.098409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.660104"
                                 y3="1.947519"
                                 z3="2.542813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.974722"
                                 y3="-0.240776"
                                 z3="-2.153122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.264609"
                                 y3="0.463467"
                                 z3="2.28376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.011574"
                                 y3="0.494873"
                                 z3="2.082441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.953453"
                                 y3="-2.0626"
                                 z3="-3.434987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.434093"
                                 y3="-1.865748"
                                 z3="-3.112878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.466947"
                                 y3="1.509559"
                                 z3="1.295501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.473823"
                                 y3="1.032626"
                                 z3="1.319363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.058835"
                                 y3="2.799299"
                                 z3="1.297546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.819422"
                                 y3="2.866323"
                                 z3="1.052368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.15375"
                                 y3="2.786121"
                                 z3="2.709665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.34214"
                                 y3="-0.998384"
                                 z3="-1.947461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.995414"
                                 y3="-1.46476"
                                 z3="-0.325832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.177704"
                                 y3="-2.220268"
                                 z3="-1.699072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.030517"
                                 y3="-1.987306"
                                 z3="-2.112811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.757158"
                                 y3="-1.342625"
                                 z3="-1.46188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.959112"
                                 y3="1.071756"
                                 z3="1.439088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.890391"
                                 y3="-0.678871"
                                 z3="-0.889396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.891284"
                                 y3="1.679114"
                                 z3="1.433491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.048002"
                                 y3="0.311921"
                                 z3="0.708303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.536677"
                                 y3="1.800107"
                                 z3="2.272739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.376924"
                                 y3="0.410613"
                                 z3="-0.153239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.84504"
                                 y3="1.904368"
                                 z3="2.582639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.57417"
                                 y3="2.657243"
                                 z3="3.370895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.332936"
                                 y3="-0.07789"
                                 z3="-3.036134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.946989"
                                 y3="-0.62771"
                                 z3="-2.50534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.149801"
                                 y3="0.736238"
                                 z3="-1.672141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 25 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3672999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4214570 0.0463610 0.0420866</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= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 139305 LenC2= 19514 LenP2D= 58514.</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= 358 RedAO= T EigKep= 3.44D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 323 324 324 324 324 MxSgAt= 55 MxSgA2= 55.</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">-1548.99173401941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.14846438706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156730367649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.13472584089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013738546168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.19792836297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.936797477920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.19807896489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150601913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.80192755728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.396151407607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.05189866506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.750028892220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.63479533702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-18.582896671958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.93262442640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.297829089380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.46110679380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528482367402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.01869095381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.442415839985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.19878149026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180090536443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.50870900724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309927516986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.35644831298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152260694265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.52075935073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164311037747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54415396607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023394615345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54477012187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616155803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54468005441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090067466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54474799560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067941189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54486439135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116395752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54487321339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008822042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488606229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012848896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488675235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000690060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488678085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488679482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488680045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488680090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488680096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.54488680093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1549.54488680</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544635989355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.053475798381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.231006688360e+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">Keep J ints in memory in canonical form, NReq=2088312315.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408164 IEndB=      408164 NGot=  2818572288 MDV=   753393934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393934 LenY=   753265329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.48598280e+00 3.24533728e-01 -4.27282889e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">16 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006696740 -0.016717147 -0.005788607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160575 -0.028143404 -0.002441708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018794417 -0.011396157 -0.034737772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010681408 -0.012798458 -0.005896410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532558 0.013202625 0.005007432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376448 0.017866236 0.006549770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017399514 0.006472652 0.004522462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010848347 0.011953550 0.008052233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877907 -0.009786915 -0.003271016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009313996 -0.015526713 -0.004832037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003633435 -0.007738373 0.024270153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007696233 -0.019345840 -0.007438915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009104453 0.009047691 0.004771403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009658434 0.013774103 0.006422138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009248225 -0.000101381 -0.019829276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031016311 0.019587195 0.004138580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160508 0.010075915 -0.008430887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021823090 0.001935783 0.002070031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010397735 -0.004401199 -0.014229379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011633046 0.009754299 -0.013851827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006222418 -0.000221993 -0.006287870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003935252 0.022775215 0.015188066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023836430 0.005855545 -0.002180079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018598222 0.019024713 0.005564524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012860564 -0.009934821 0.018848477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002212220 -0.005659782 0.024124743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016941009 -0.022605393 -0.006695550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013301116 -0.005014230 -0.003672851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018621766 0.006893087 0.007143470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010190646 0.001955721 0.003302983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008769204 -0.003030978 0.000531484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007689514 -0.005997198 0.000650427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003908738 -0.004105329 -0.001746964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004939493 -0.001548647 -0.000168561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007771125 0.004961666 0.000890241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142505 0.006325891 0.002180828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004472854 0.001643644 -0.003215430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005672807 -0.002872415 -0.001251145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995684 0.006001312 0.001925357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812656 -0.005485826 -0.002051366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498502 -0.002627020 0.006059302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998909 -0.000086212 -0.003891722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003433736 -0.000311595 -0.004201872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651465 0.001397611 -0.000731432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672577 0.006688002 0.007910832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004966731 -0.010453646 -0.002926824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001253284 0.005393972 0.001827856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004012965 -0.000298811 -0.005642262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005492508 0.002969459 -0.004780801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006397628 -0.000949648 0.000103493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003954894 -0.002756261 0.002587414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015361 -0.000594242 0.004868299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209689 0.004383267 -0.003577936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005562959 -0.000994806 -0.001740670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948572 0.001565286 0.005999172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034737772</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009873200</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61263137228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61282221842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190846138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61282186821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000350205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307189971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250031503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61306940511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002494600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307267114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003266027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307255271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307269641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307270560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307270612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307270616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61307270612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1549.61307271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.542602755350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.922928431916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.166713401168e+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">Keep J ints in memory in canonical form, NReq=2088312315.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408164 IEndB=      408164 NGot=  2818572288 MDV=   753393934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393934 LenY=   753265329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="358">-88.229348 -14.180416 -14.178032 -10.093963 -10.070607 -10.066769 -10.064084 -10.051647 -10.050960 -10.047919 -10.043621 -10.035555 -10.027932 -10.025435 -10.018571 -10.016349 -10.015779 -10.015049 -10.014013 -10.013589 -10.011289 -10.009613 -10.005180 -10.003650 -10.000727 -9.996719 -9.994970 -9.993157 -9.993101 -9.990719 -7.831196 -5.853492 -5.848937 -5.841464 -1.027730 -1.020805 -0.897916 -0.892907 -0.877095 -0.868117 -0.849658 -0.826708 -0.813537 -0.804720 -0.799989 -0.793788 -0.782127 -0.768024 -0.759145 -0.738144 -0.705520 -0.696945 -0.694044 -0.685572 -0.674046 -0.656202 -0.650272 -0.641663 -0.616049 -0.607610 -0.597690 -0.582920 -0.580007 -0.574941 -0.565491 -0.544948 -0.541928 -0.535608 -0.525945 -0.519590 -0.515462 -0.513268 -0.507302 -0.501584 -0.499892 -0.490327 -0.488164 -0.486079 -0.481034 -0.473141 -0.468084 -0.461199 -0.457348 -0.452397 -0.450134 -0.442819 -0.439816 -0.437839 -0.434900 -0.431588 -0.422465 -0.419738 -0.415606 -0.412851 -0.410439 -0.407777 -0.404877 -0.396096 -0.392682 -0.389571 -0.376474 -0.356058 -0.344655 -0.341896 -0.322195 -0.311318 -0.296526 -0.263769 -0.211886 -0.165797 -0.157834 -0.151268 -0.137872 -0.124614 -0.121979 -0.101511 -0.083927 -0.066869 -0.049815 -0.045900 -0.033275 -0.024836 -0.020130 -0.012921 -0.004103 -0.001118 -0.000975 0.005766 0.011586 0.015478 0.018313 0.025997 0.030436 0.032312 0.033764 0.034802 0.039723 0.043009 0.045467 0.047370 0.051716 0.057324 0.060481 0.063458 0.068293 0.074717 0.080773 0.083461 0.092227 0.092523 0.094042 0.099604 0.106052 0.111356 0.119948 0.122643 0.125325 0.129410 0.137501 0.138875 0.141614 0.144295 0.148616 0.151520 0.156105 0.158364 0.163119 0.165761 0.168162 0.171465 0.172673 0.176256 0.183445 0.187611 0.187963 0.190151 0.198269 0.204627 0.206968 0.212014 0.214308 0.219939 0.221290 0.224030 0.227083 0.233671 0.239202 0.241438 0.242946 0.248358 0.250683 0.253866 0.259516 0.264544 0.266782 0.270256 0.277618 0.278490 0.279216 0.282250 0.283336 0.285264 0.290001 0.292703 0.298256 0.301743 0.302224 0.306403 0.309662 0.312751 0.316836 0.317419 0.320243 0.323121 0.323667 0.332533 0.335921 0.338567 0.342480 0.346449 0.350141 0.358083 0.366477 0.368579 0.376744 0.379366 0.393818 0.398052 0.404438 0.410386 0.419147 0.428305 0.434392 0.436716 0.455663 0.461245 0.467736 0.477581 0.483528 0.488443 0.490494 0.492207 0.493752 0.509284 0.515059 0.519304 0.522362 0.535640 0.540763 0.544208 0.555218 0.564297 0.578085 0.583744 0.601252 0.604364 0.613257 0.617732 0.625217 0.653333 0.666305 0.672895 0.688891 0.711095 0.732055 0.752713 0.772722 0.782108 0.799053 0.806968 0.817301 0.831583 0.840734 0.850186 0.855791 0.860978 0.866636 0.871857 0.876604 0.883161 0.890987 0.898988 0.901841 0.915922 0.930147 0.941267 0.951456 0.958245 0.963621 0.971948 0.978203 0.981743 0.988169 0.998339 1.003669 1.009235 1.019159 1.037173 1.044819 1.046375 1.070058 1.077456 1.084259 1.096255 1.100417 1.114350 1.131332 1.139794 1.153024 1.170082 1.188895 1.192236 1.221231 1.245941 1.259666 1.261742 1.301555 1.322948 1.342474 1.368209 1.397804 1.413525 1.443143 1.504479 4.985342 5.032371 5.167018 7.464347 22.161966 22.216882 22.332122 22.374944 22.384419 22.408145 22.423759 22.427823 22.465368 22.473643 22.482036 22.483968 22.516757 22.517534 22.531576 22.544181 22.572971 22.576506 22.594787 22.608495 22.619238 22.637311 22.655431 22.675554 22.679928 22.695187 22.698226 31.398194 31.423739 191.749365</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">121.095553 22.045620 22.045382 15.955363 15.954671 15.954533 15.954322 15.958436 15.958010 15.952445 15.954782 15.953295 15.954181 15.954181 15.952812 15.953644 15.953599 15.955198 15.953724 15.953698 15.954258 15.954998 15.953509 15.954020 15.953670 15.955141 15.953861 15.956567 15.955371 15.956818 18.391784 17.453044 17.458942 17.471435 1.840099 1.867708 1.571022 1.538699 1.754682 1.542239 1.575366 1.580134 1.560246 1.642569 1.667449 1.637484 1.624929 1.667790 1.713499 1.719054 1.673671 1.546565 1.489786 1.454614 1.585732 1.526709 1.531062 1.484313 1.476328 1.323061 1.464838 1.332223 1.384477 1.245691 1.436392 1.360300 1.235592 1.361798 1.163830 1.323109 1.179068 1.235468 1.278717 1.410205 1.280114 1.331782 1.381732 1.327736 1.375424 1.311026 1.373169 1.380112 1.184316 1.195730 1.344001 1.480681 1.223809 1.161438 1.166778 1.352643 1.476550 1.080208 1.186610 1.161080 1.393278 1.201699 1.440353 1.541339 1.241140 1.364605 1.351051 1.398842 1.220877 1.198601 1.255767 1.372833 1.292616 1.510053 1.616280 1.478361 1.451053 1.517358 1.496967 2.003754 1.714364 1.518512 1.595332 2.414926 1.512810 1.675438 1.519687 1.466509 1.286501 1.851409 1.327068 1.272780 1.129521 1.241843 1.375831 1.367820 1.422053 1.787962 1.377624 1.279073 1.373968 1.341937 1.308035 1.322593 1.142036 1.221544 1.236883 1.474135 1.398312 0.990691 1.396473 1.378555 1.574655 1.401840 1.446634 1.394266 1.287327 1.351802 1.297933 1.705443 1.405844 1.487300 1.364760 1.527728 1.189400 1.110275 1.272689 1.397172 1.152400 1.493266 1.282362 1.297333 1.605021 1.552727 1.256386 1.455666 1.398871 1.420247 1.354785 1.344846 1.508720 1.404165 1.468540 1.449217 1.528675 1.518405 1.421704 1.987052 1.745188 1.441974 1.775334 1.537570 1.719924 1.589463 1.778963 1.766771 1.757037 1.594285 1.588614 1.893452 1.710068 1.722276 1.657498 1.704957 1.933292 1.898043 1.712876 1.933497 1.560122 1.570176 1.630733 2.052312 1.912541 1.918523 2.232507 1.907018 2.222348 2.099136 2.155064 2.051771 2.193697 2.187118 1.731129 1.912494 1.987478 2.373072 1.769972 2.039527 1.798302 1.647007 1.974607 1.684902 1.770928 2.102607 2.267762 2.239169 2.325422 1.601142 2.089577 1.940584 1.776636 2.066303 2.620161 2.610393 2.231264 2.292395 1.993502 2.313524 2.264216 2.193951 2.185872 2.501703 2.852763 2.641343 2.812981 2.719939 2.773042 1.990874 2.270305 2.333610 2.232644 2.397615 2.440072 2.758486 2.493705 2.214967 2.320927 2.194292 2.158245 2.156063 2.340584 2.497231 2.818649 2.730048 2.799835 2.683438 2.871935 2.895117 2.902465 2.879138 2.941417 2.836685 2.896940 2.945766 2.880967 2.958863 2.923369 2.903493 2.958825 2.904169 2.871765 2.777159 2.923932 2.807809 2.894949 2.741124 2.678537 2.804961 2.719294 2.720453 2.634740 2.743656 2.870961 2.723246 2.756175 2.839365 2.618730 2.733434 2.859441 2.791411 2.764894 2.857606 2.912537 3.063284 2.972077 2.919096 2.753333 2.844950 2.988974 3.003107 2.816173 2.852899 2.933914 2.861885 2.886850 2.867677 2.953939 3.150927 3.668625 3.929802 13.836672 13.885933 13.865721 29.875405 57.409822 57.409457 57.406800 57.403633 57.405289 57.408089 57.406125 57.407177 57.405669 57.402292 57.403936 57.400959 57.384223 57.398420 57.397374 57.405243 57.399438 57.404004 57.400414 57.402493 57.400183 57.399820 57.393115 57.389955 57.392425 57.382678 57.377762 80.071295 80.069541 495.459962</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.542602755350D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17093.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 13:08:16 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        y3="0.07138773"
                        z3="-0.37856684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.52413208"
                        y3="-0.86921087"
                        z3="-1.65140591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64192929"
                        y3="0.01465896"
                        z3="-0.17542236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.07279712"
                        y3="0.88137631"
                        z3="1.65937368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.28937006"
                        y3="-0.60426471"
                        z3="-1.33677021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.37040449"
                        y3="-1.49680039"
                        z3="-2.59770292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.88701003"
                        y3="0.10866137"
                        z3="0.39386511"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.74493583"
                        y3="-1.37889131"
                        z3="-2.41528217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.57453363"
                        y3="0.52865088"
                        z3="0.83085613"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.05462122"
                        y3="0.90908426"
                        z3="0.60277151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36607343"
                        y3="0.01298967"
                        z3="0.16813691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.42897272"
                        y3="0.3810619"
                        z3="0.44015284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.02463048"
                        y3="2.4220764"
                        z3="1.67502639"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.71146695"
                        y3="-0.47179155"
                        z3="-1.22257508"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.33637805"
                        y3="-1.25693502"
                        z3="-1.18524212"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.86862742"
                        y3="-1.28258788"
                        z3="-1.29367455"/>
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                        id="a21"
                        x3="3.59156625"
                        y3="-0.90339087"
                        z3="-0.91298479"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.05360539"
                        y3="0.3970238"
                        z3="0.5818267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.84906587"
                        y3="-0.01365298"
                        z3="-0.01487872"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.44613669"
                        y3="1.0251572"
                        z3="0.6766071"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.05273964"
                        y3="0.61803593"
                        z3="1.03607308"/>
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                        id="a26"
                        x3="4.51002049"
                        y3="1.45610211"
                        z3="1.91572822"/>
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                        id="a27"
                        x3="-8.2894131"
                        y3="0.31703509"
                        z3="-0.22849901"/>
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                        id="a28"
                        x3="6.94059101"
                        y3="1.52324373"
                        z3="2.09840921"/>
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                        id="a29"
                        x3="5.6601037"
                        y3="1.9475193"
                        z3="2.54281291"/>
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                        id="a30"
                        x3="7.97472162"
                        y3="-0.24077616"
                        z3="-2.15312189"/>
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                        id="a31"
                        x3="-2.2646095"
                        y3="0.46346742"
                        z3="2.28375962"/>
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                        id="a32"
                        x3="-4.01157364"
                        y3="0.4948731"
                        z3="2.08244084"/>
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                        id="a33"
                        x3="-3.95345284"
                        y3="-2.06260039"
                        z3="-3.43498742"/>
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                        id="a34"
                        x3="-6.43409312"
                        y3="-1.86574814"
                        z3="-3.11287757"/>
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                        id="a35"
                        x3="-5.46694693"
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                        z3="1.29550098"/>
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                        x3="-0.47382305"
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                        z3="1.31936282"/>
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                        x3="-2.05883521"
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                        id="a38"
                        x3="-3.81942189"
                        y3="2.86632292"
                        z3="1.05236754"/>
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                        id="a39"
                        x3="-3.15375022"
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                        id="a40"
                        x3="-8.34213986"
                        y3="-0.99838424"
                        z3="-1.94746062"/>
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                        id="a41"
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                        y3="-1.46476032"
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                        id="a42"
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                        y3="-2.22026779"
                        z3="-1.69907199"/>
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                        y3="-1.98730581"
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                        x3="1.95911224"
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                        id="a47"
                        x3="-7.89128426"
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                        z3="1.43349085"/>
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                        id="a48"
                        x3="8.04800187"
                        y3="0.31192147"
                        z3="0.70830301"/>
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                        id="a49"
                        x3="3.53667715"
                        y3="1.80010706"
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                        id="a50"
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                        id="a51"
                        x3="7.84504006"
                        y3="1.90436759"
                        z3="2.58263941"/>
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                        id="a52"
                        x3="5.57417045"
                        y3="2.65724331"
                        z3="3.3708954"/>
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                        id="a53"
                        x3="7.33293611"
                        y3="-0.07788953"
                        z3="-3.0361343"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.94698866"
                        y3="-0.62771026"
                        z3="-2.50533954"/>
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                        id="a55"
                        x3="8.14980071"
                        y3="0.73623788"
                        z3="-1.67214105"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3672999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H25N2S)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.71541"
                        y3="-0.92429"
                        z3="-1.72049"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.9189"
                        y3="0.29667"
                        z3="0.29456"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.00407"
                        y3="-0.81342"
                        z3="-0.6709"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.99635"
                        y3="-0.13809"
                        z3="-0.53961"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.42279"
                        y3="0.07139"
                        z3="-0.37857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.52413"
                        y3="-0.86921"
                        z3="-1.65141"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64193"
                        y3="0.01466"
                        z3="-0.17542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0728"
                        y3="0.88138"
                        z3="1.65937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.28937"
                        y3="-0.60427"
                        z3="-1.33677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3704"
                        y3="-1.4968"
                        z3="-2.5977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.88701"
                        y3="0.10866"
                        z3="0.39387"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.74494"
                        y3="-1.37889"
                        z3="-2.41528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.57453"
                        y3="0.52865"
                        z3="0.83086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.05462"
                        y3="0.90908"
                        z3="0.60277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36607"
                        y3="0.01299"
                        z3="0.16814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.42897"
                        y3="0.38106"
                        z3="0.44015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.02463"
                        y3="2.42208"
                        z3="1.67503"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.71147"
                        y3="-0.47179"
                        z3="-1.22257"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.33638"
                        y3="-1.25694"
                        z3="-1.18524"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.86863"
                        y3="-1.28259"
                        z3="-1.29368"/>
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                        id="a21"
                        x3="3.59157"
                        y3="-0.90339"
                        z3="-0.91299"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.05361"
                        y3="0.39702"
                        z3="0.58183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.84907"
                        y3="-0.01365"
                        z3="-0.01488"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.44614"
                        y3="1.02516"
                        z3="0.67661"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.05274"
                        y3="0.61804"
                        z3="1.03607"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.51002"
                        y3="1.4561"
                        z3="1.91573"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.28941"
                        y3="0.31704"
                        z3="-0.2285"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.94059"
                        y3="1.52324"
                        z3="2.09841"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.6601"
                        y3="1.94752"
                        z3="2.54281"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.97472"
                        y3="-0.24078"
                        z3="-2.15312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.26461"
                        y3="0.46347"
                        z3="2.28376"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.01157"
                        y3="0.49487"
                        z3="2.08244"/>
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                        id="a33"
                        x3="-3.95345"
                        y3="-2.0626"
                        z3="-3.43499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.43409"
                        y3="-1.86575"
                        z3="-3.11288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.46695"
                        y3="1.50956"
                        z3="1.2955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.47382"
                        y3="1.03263"
                        z3="1.31936"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.05884"
                        y3="2.7993"
                        z3="1.29755"/>
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                        id="a38"
                        x3="-3.81942"
                        y3="2.86632"
                        z3="1.05237"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.15375"
                        y3="2.78612"
                        z3="2.70967"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.34214"
                        y3="-0.99838"
                        z3="-1.94746"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.99541"
                        y3="-1.46476"
                        z3="-0.32583"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.1777"
                        y3="-2.22027"
                        z3="-1.69907"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.03052"
                        y3="-1.98731"
                        z3="-2.11281"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.75716"
                        y3="-1.34263"
                        z3="-1.46188"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.95911"
                        y3="1.07176"
                        z3="1.43909"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.89039"
                        y3="-0.67887"
                        z3="-0.8894"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.89128"
                        y3="1.67911"
                        z3="1.43349"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.0480"
                        y3="0.31192"
                        z3="0.7083"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.53668"
                        y3="1.80011"
                        z3="2.27274"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.37692"
                        y3="0.41061"
                        z3="-0.15324"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.84504"
                        y3="1.90437"
                        z3="2.58264"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.57417"
                        y3="2.65724"
                        z3="3.37089"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.33294"
                        y3="-0.07789"
                        z3="-3.03613"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.94699"
                        y3="-0.62771"
                        z3="-2.50534"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.1498"
                        y3="0.73624"
                        z3="-1.67214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 27 H 25 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3672999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13957.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=000111560-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000111560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000062 0.072606 0.023301</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">-7.699276e-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">2663.9991998428</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">832</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H25N2S(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.802934"
                                 y3="-1.741376"
                                 z3="0.074514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.875642"
                                 y3="0.665431"
                                 z3="-0.16245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.964526"
                                 y3="-1.238229"
                                 z3="-0.268567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.003765"
                                 y3="-0.206062"
                                 z3="-0.045816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.416219"
                                 y3="0.122595"
                                 z3="-0.007013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.60404"
                                 y3="-1.55791"
                                 z3="0.033935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.630827"
                                 y3="0.05322"
                                 z3="-0.080657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.944876"
                                 y3="2.117373"
                                 z3="-0.502089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.343653"
                                 y3="-1.002339"
                                 z3="-0.006043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.509973"
                                 y3="-2.645893"
                                 z3="0.067099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.91889"
                                 y3="0.17008"
                                 z3="-0.157927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.870446"
                                 y3="-2.356961"
                                 z3="0.020723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.63834"
                                 y3="0.83928"
                                 z3="-0.109866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.981473"
                                 y3="1.440984"
                                 z3="0.072393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.388257"
                                 y3="0.064718"
                                 z3="-0.163031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.380661"
                                 y3="0.701294"
                                 z3="-0.119803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.87812"
                                 y3="3.039205"
                                 z3="0.731641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.755324"
                                 y3="-0.757161"
                                 z3="-0.001492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.2602"
                                 y3="-1.984615"
                                 z3="-0.289358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.790146"
                                 y3="-1.956996"
                                 z3="-0.306099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.541277"
                                 y3="-1.359089"
                                 z3="-0.256757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.105974"
                                 y3="0.693896"
                                 z3="-0.13017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.864775"
                                 y3="0.034355"
                                 z3="-0.137663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.3651"
                                 y3="1.642382"
                                 z3="0.08834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.125074"
                                 y3="0.926675"
                                 z3="-0.09874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.646369"
                                 y3="2.264173"
                                 z3="-0.005509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.266628"
                                 y3="0.539714"
                                 z3="0.032307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.084009"
                                 y3="2.322787"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.835866"
                                 y3="2.9988"
                                 z3="0.047766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.85412"
                                 y3="-2.195417"
                                 z3="1.117651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.107346"
                                 y3="2.329708"
                                 z3="-1.188479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.862457"
                                 y3="2.278404"
                                 z3="-1.086715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.147898"
                                 y3="-3.676181"
                                 z3="0.116407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.603753"
                                 y3="-3.169892"
                                 z3="0.024066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.348443"
                                 y3="2.322586"
                                 z3="0.161029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.367888"
                                 y3="1.796455"
                                 z3="-0.115703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.93108"
                                 y3="2.907928"
                                 z3="1.282486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.701875"
                                 y3="2.843142"
                                 z3="1.438563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.943948"
                                 y3="4.093675"
                                 z3="0.410021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.432258"
                                 y3="-1.618639"
                                 z3="-0.012609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.964628"
                                 y3="-1.45105"
                                 z3="-0.949052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.061439"
                                 y3="-2.959658"
                                 z3="-0.765798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.89702"
                                 y3="-3.041458"
                                 z3="-0.385715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.671975"
                                 y3="-2.016575"
                                 z3="-0.306514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.068207"
                                 y3="1.787728"
                                 z3="-0.095627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.848592"
                                 y3="-1.064926"
                                 z3="-0.155629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.758882"
                                 y3="2.661655"
                                 z3="0.156949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.096474"
                                 y3="0.429433"
                                 z3="-0.127349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.698952"
                                 y3="2.806204"
                                 z3="0.036881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.346942"
                                 y3="0.712928"
                                 z3="0.036695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.018884"
                                 y3="2.890179"
                                 z3="0.042727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.805386"
                                 y3="4.089419"
                                 z3="0.127978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.165051"
                                 y3="-2.77547"
                                 z3="1.755502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.80024"
                                 y3="-2.758941"
                                 z3="1.037799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.067547"
                                 y3="-1.239564"
                                 z3="1.624945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 25 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.3672999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4214570 0.0463610 0.0420866</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= 27495 NPrTT= 139305 LenC2= 19514 LenP2D= 58514.</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= 358 RedAO= T EigKep= 3.44D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 322 323 323 324 324 MxSgAt= 55 MxSgA2= 55.</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">-1549.09710026962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.56709899653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.530001273089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.16340337334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.596304376805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.49047682129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327073447951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.53897756692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048500745634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.60538620970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066408642773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61199275684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006606547140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61288266332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000889906489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61311842064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235757312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61312842712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010006485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301725418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111172943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301113960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006114577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301864567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007506070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301838910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301886386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301891530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301891875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301891891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.61301891899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1549.61301892</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.542603017493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.922928738553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.166713502298e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2088312907.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408756 IEndB=      408756 NGot=  2818572288 MDV=   753393342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393342 LenY=   753264737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 2818571376 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2087920601.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 9.44D+03 9.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.25D+03 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 8.26D+00 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 2.52D-03 2.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 3.45D-07 3.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 3.26D-11 2.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 5.64D-15 4.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 790 with 168 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 523.19 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">1076.341 -9.867 354.504 4.130 3.268 138.734</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2491.736 25.629 789.570 26.699 8.990 217.457</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">PT6709.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 13:22:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-88.22933 -14.18041 -14.17803 -10.09395 -10.07060 -10.06678 -10.06408 -10.05165 -10.05095 -10.04791 -10.04362 -10.03556 -10.02794 -10.02544 -10.01856 -10.01635 -10.01578 -10.01505 -10.01402 -10.01359 -10.01129 -10.00961 -10.00519 -10.00365 -10.00073 -9.99672 -9.99497 -9.99315 -9.99310 -9.99073 -7.83118 -5.85348 -5.84892 -5.84145 -1.02773 -1.02081 -0.89791 -0.89291 -0.87709 -0.86811 -0.84966 -0.82670 -0.81354 -0.80472 -0.79999 -0.79379 -0.78213 -0.76803 -0.75914 -0.73815 -0.70552 -0.69695 -0.69404 -0.68558 -0.67404 -0.65620 -0.65027 -0.64166 -0.61605 -0.60761 -0.59769 -0.58292 -0.58001 -0.57494 -0.56549 -0.54495 -0.54193 -0.53561 -0.52595 -0.51959 -0.51546 -0.51327 -0.50730 -0.50159 -0.49989 -0.49033 -0.48816 -0.48608 -0.48103 -0.47314 -0.46808 -0.46120 -0.45734 -0.45240 -0.45013 -0.44282 -0.43982 -0.43784 -0.43490 -0.43159 -0.42246 -0.41974 -0.41560 -0.41285 -0.41044 -0.40778 -0.40488 -0.39610 -0.39268 -0.38957 -0.37647 -0.35605 -0.34466 -0.34190 -0.32220 -0.31132 -0.29653 -0.26377</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.21189 -0.16580 -0.15784 -0.15127 -0.13788 -0.12461 -0.12198 -0.10151 -0.08392 -0.06686 -0.04982 -0.04590 -0.03328 -0.02484 -0.02013 -0.01291 -0.00410 -0.00112 -0.00098 0.00575 0.01159 0.01548 0.01831 0.02600 0.03044 0.03232 0.03377 0.03480 0.03972 0.04301 0.04547 0.04737 0.05172 0.05732 0.06047 0.06345 0.06829 0.07471 0.08076 0.08346 0.09223 0.09253 0.09403 0.09964 0.10603 0.11135 0.11994 0.12264 0.12532 0.12941 0.13752 0.13888 0.14162 0.14433 0.14864 0.15153 0.15611 0.15836 0.16312 0.16576 0.16816 0.17147 0.17266 0.17624 0.18342 0.18760 0.18795 0.19014 0.19827 0.20463 0.20696 0.21204 0.21430 0.21995 0.22129 0.22403 0.22709 0.23366 0.23919 0.24144 0.24295 0.24836 0.25068 0.25387 0.25954 0.26454 0.26678 0.27026 0.27761 0.27849 0.27922 0.28224 0.28335 0.28527 0.28999 0.29271 0.29827 0.30176 0.30221 0.30642 0.30968 0.31277 0.31684 0.31742 0.32028 0.32314 0.32370 0.33253 0.33593 0.33857 0.34248 0.34646 0.35014 0.35809 0.36648 0.36857 0.37676 0.37936 0.39383 0.39806 0.40444 0.41041 0.41917 0.42832 0.43443 0.43675 0.45568 0.46126 0.46774 0.47761 0.48354 0.48845 0.49051 0.49221 0.49377 0.50929 0.51508 0.51933 0.52237 0.53563 0.54076 0.54422 0.55524 0.56429 0.57809 0.58376 0.60129 0.60438 0.61328 0.61775 0.62522 0.65336 0.66631 0.67292 0.68889 0.71112 0.73207 0.75274 0.77273 0.78211 0.79908 0.80699 0.81729 0.83158 0.84074 0.85019 0.85578 0.86098 0.86665 0.87185 0.87659 0.88315 0.89098 0.89896 0.90186 0.91593 0.93016 0.94125 0.95145 0.95827 0.96369 0.97197 0.97820 0.98173 0.98820 0.99835 1.00365 1.00924 1.01917 1.03717 1.04482 1.04638 1.07004 1.07746 1.08426 1.09624 1.10042 1.11430 1.13131 1.13977 1.15300 1.17008 1.18890 1.19223 1.22123 1.24593 1.25964 1.26169 1.30154 1.32294 1.34246 1.36819 1.39781 1.41353 1.44313 1.50448 4.98536 5.03240 5.16705 7.46437 22.16197 22.21688 22.33213 22.37495 22.38442 22.40814 22.42376 22.42784 22.46537 22.47365 22.48204 22.48397 22.51675 22.51754 22.53158 22.54418 22.57297 22.57651 22.59479 22.60850 22.61924 22.63731 22.65543 22.67555 22.67993 22.69518 22.69823 31.39819 31.42374 191.74938</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">S 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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">0.275615 -0.206201 -0.153628 0.526026 0.247834 -0.453167 -0.033370 -0.425739 0.446102 -0.317935 0.253131 -0.459610 0.237406 -0.320785 0.386606 -0.245857 -0.662348 -0.427905 -0.374719 -0.236183 -0.331723 -0.309218 -0.166576 -0.279944 -0.325734 -0.359750 -0.231817 -0.244770 -0.258991 -0.649716 0.250572 0.266662 0.258818 0.260632 0.240497 0.247685 0.238448 0.244976 0.243520 0.256184 0.245450 0.234417 0.254380 0.228313 0.210977 0.212430 0.244220 0.256032 0.229332 0.250766 0.252436 0.251440 0.236428 0.245467 0.242883</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S 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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.275615 -0.206201 -0.153628 0.526026 0.247834 -0.453167 -0.033370 0.091495 0.446102 -0.059117 0.253131 -0.198978 0.237406 -0.080288 0.386606 0.001828 0.064597 -0.171722 0.105148 0.018197 -0.103410 -0.098241 0.045854 -0.035724 -0.069701 -0.130418 0.018949 0.007666 -0.007551 0.075062</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.16933556e+00 -1.71604452e-02 -1.51963740e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.07634092e+03 -9.86695046e+00 3.54504378e+02 4.12968772e+00 3.26818679e+00 1.38734161e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6259 -4.9124 -0.0820 -0.0012 0.0006 0.0015 13.6102 17.3835 24.4599</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">12.5952 17.2008 24.3905 42.4638 53.8162 78.7449 85.1122 101.4596 114.4047 117.8526 128.3253 140.8697 159.4079 172.4669 194.5579 203.2125 205.9388 226.5298 238.9078 262.2366 279.3842 286.0886 319.9607 343.2846 360.2647 364.4039 381.1985 395.4444 420.1416 428.9514 445.7027 469.5463 483.2399 487.6977 497.7053 505.1714 505.6451 524.2612 540.5222 560.4074 568.4655 593.6364 601.1801 604.0207 633.6684 650.5764 666.0468 675.4451 688.4978 724.6345 756.1374 758.7220 772.6450 780.6189 788.8301 794.3175 800.5568 806.9402 810.8877 820.8978 822.3948 836.5276 865.7191 874.6220 880.7142 883.7804 922.0711 941.5443 942.7927 955.7322 958.2528 962.7794 977.1867 998.5687 1001.2325 1003.5027 1015.4172 1042.6460 1045.3066 1053.6011 1070.9914 1084.1356 1088.4528 1120.5851 1137.8250 1155.2866 1163.0982 1165.7981 1189.2735 1189.4430 1195.2849 1205.1350 1227.9243 1237.1145 1240.9500 1250.8829 1258.1651 1267.4372 1279.5988 1288.8778 1301.0467 1314.4130 1324.9471 1335.7778 1341.8245 1350.4263 1374.9243 1386.1534 1396.6299 1398.6944 1399.9779 1401.9291 1408.8396 1411.6646 1432.4528 1444.9084 1449.4352 1465.4016 1468.2021 1469.3348 1482.4886 1491.2264 1505.5710 1512.5401 1519.4974 1525.7776 1548.8031 1563.3391 1572.3566 1582.0530 1588.7092 1618.0738 1626.6955 1629.6130 2999.6819 2999.8955 3032.5005 3038.1737 3080.2610 3089.4220 3096.3129 3099.8893 3100.3092 3108.2330 3110.8676 3138.4976 3138.5085 3142.6990 3149.2518 3150.5086 3152.0742 3165.8059 3172.3370 3172.8540 3174.4968 3181.3036 3189.7289 3195.4575 3215.3289</array>
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                        y3="-0.998384"
                        z3="-1.947461"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.995414"
                        y3="-1.46476"
                        z3="-0.325832"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.177704"
                        y3="-2.220268"
                        z3="-1.699072"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.030517"
                        y3="-1.987306"
                        z3="-2.112811"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.757158"
                        y3="-1.342625"
                        z3="-1.46188"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.959112"
                        y3="1.071756"
                        z3="1.439088"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.890391"
                        y3="-0.678871"
                        z3="-0.889396"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.891284"
                        y3="1.679114"
                        z3="1.433491"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.048002"
                        y3="0.311921"
                        z3="0.708303"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.536677"
                        y3="1.800107"
                        z3="2.272739"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.376924"
                        y3="0.410613"
                        z3="-0.153239"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.84504"
                        y3="1.904368"
                        z3="2.582639"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.57417"
                        y3="2.657243"
                        z3="3.370895"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.332936"
                        y3="-0.07789"
                        z3="-3.036134"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.946989"
                        y3="-0.62771"
                        z3="-2.50534"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.149801"
                        y3="0.736238"
                        z3="-1.672141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.3672999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,19,8,27,24,29,28,23,18,22,26,14,25,16,12,10,21,20,9,15,13,5,11,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:55SNNC3C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s1s2;s2;s5;s6;s3;s9s10;s11;s5;s13;s7;s8;s9;s3;s3;s15s20;s15;s16s22;s14;s11;s13;s18s24;s25;s26s28;s19;s8;s8;s10;s12;s14;s16;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
