<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-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="-2.5948"
                        y3="-1.3808"
                        z3="1.0555"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.8308"
                        y3="-1.0292"
                        z3="0.2592"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.0245"
                        y3="0.5806"
                        z3="-0.4473"/>
                  <atom elementType="N" id="a4" x3="3.6419" y3="0.9399" z3="0.3752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.2607"
                        y3="-0.0021"
                        z3="-0.2830"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.3578"
                        y3="-0.2182"
                        z3="0.0157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0984"
                        y3="-0.0340"
                        z3="0.1876"/>
                  <atom elementType="C" id="a8" x3="2.2810" y3="0.6775" z3="0.5439"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8213"
                        y3="1.7630"
                        z3="-1.2582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3351"
                        y3="2.2044"
                        z3="0.5281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2216"
                        y3="-1.1248"
                        z3="0.5345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5528"
                        y3="-1.3743"
                        z3="-0.0952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1103"
                        y3="1.2279"
                        z3="1.0528"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6906"
                        y3="0.3780"
                        z3="0.1800"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3069"
                        y3="1.5360"
                        z3="0.8845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.4670"
                        y3="0.4357"
                        z3="-0.8482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.7238"
                        y3="-0.3237"
                        z3="-0.2294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3839"
                        y3="-1.8547"
                        z3="0.8202"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0810"
                        y3="-2.6104"
                        z3="-0.4411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5137"
                        y3="1.3504"
                        z3="-2.6838"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.4133"
                        y3="2.9565"
                        z3="-0.7844"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.8378"
                        y3="1.8722"
                        z3="2.2065"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.6289"
                        y3="-0.2892"
                        z3="-0.5659"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.2655"
                        y3="-1.5655"
                        z3="-0.5785"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.5867"
                        y3="-1.4158"
                        z3="0.2550"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.4505"
                        y3="-2.6997"
                        z3="-0.6837"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6994"
                        y3="2.4154"
                        z3="-1.2241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.0028"
                        y3="2.3727"
                        z3="-0.8606"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8088"
                        y3="2.8327"
                        z3="1.2570"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.3358"
                        y3="2.0759"
                        z3="0.9561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1941"
                        y3="0.0860"
                        z3="-0.7407"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.5581"
                        y3="2.5762"
                        z3="1.0798"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5349"
                        y3="1.3018"
                        z3="-1.4979"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.3897"
                        y3="0.5304"
                        z3="-0.1672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.3593"
                        y3="-2.7325"
                        z3="1.4578"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4533"
                        y3="-3.4917"
                        z3="-0.5237"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6103"
                        y3="0.7352"
                        z3="-2.7383"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.3583"
                        y3="2.2353"
                        z3="-3.3086"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.3356"
                        y3="0.7709"
                        z3="-3.1161"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.9161"
                        y3="3.9183"
                        z3="-0.6423"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.4141"
                        y3="3.1528"
                        z3="-1.1875"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9709"
                        y3="2.3913"
                        z3="-1.5381"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.8980"
                        y3="1.6092"
                        z3="2.2543"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7784"
                        y3="2.9633"
                        z3="2.1269"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3797"
                        y3="1.5714"
                        z3="3.1549"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.5761"
                        y3="0.0287"
                        z3="-0.9937"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.3315"
                        y3="-1.6513"
                        z3="-0.7727"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.5029"
                        y3="-1.9638"
                        z3="0.4599"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.8903"
                        y3="-3.6549"
                        z3="-0.9567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.3787999999997</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/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/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-15319.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=000018296.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000018296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 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 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="49">31.9720718 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 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="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 11 8 12 5 7 9 6 8 10 11 16 12 17 14 15 20 27 28 21 29 30 18 19 14 15 22 31 32 23 33 24 34 25 35 26 36 37 38 39 40 41 42 43 44 45 25 46 26 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.6774 1.7273 1.7879 1.7916 1.3765 1.28 1.4481 1.4082 1.3962 1.4501 1.3893 1.4022 1.4131 1.3918 1.4669 1.3423 1.5156 1.0945 1.0953 1.5147 1.0968 1.0959 1.4019 1.388 1.3494 1.46 1.5084 1.086 1.0878 1.3983 1.0848 1.3991 1.0848 1.3996 1.0852 1.3937 1.0851 1.0943 1.0943 1.0946 1.0946 1.0952 1.0947 1.0934 1.0956 1.0954 1.3946 1.0869 1.4006 1.0869 1.0871 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 8 5 5 7 6 6 8 3 3 11 4 4 12 1 1 3 2 2 4 3 3 3 20 20 27 4 4 4 21 21 29 1 1 5 2 2 6 14 14 15 7 7 13 8 8 13 5 5 23 6 6 24 11 11 25 12 12 26 9 9 9 37 37 38 10 10 10 40 40 41 13 13 13 43 43 44 16 16 25 17 17 26 18 18 23 19 19 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 12 7 9 9 8 10 10 11 16 16 12 17 17 3 14 14 4 15 15 20 27 28 27 28 28 21 29 30 29 30 30 5 18 18 6 19 19 15 22 22 13 31 31 13 32 32 23 33 33 24 34 34 25 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 26 47 47 23 48 48 24 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">90.2094 88.4729 112.7865 122.583 124.6305 111.8279 120.0684 128.1036 112.7702 126.3211 120.9087 113.7821 127.3192 118.8987 115.3439 120.8121 123.844 113.9289 117.9165 128.1546 109.4456 110.8975 110.8607 110.7571 109.9562 104.8578 111.4864 109.889 112.0502 108.4316 110.4548 104.2275 108.8901 129.9581 121.1518 111.9881 125.9148 122.0971 118.4101 123.8014 117.7856 125.8935 111.5698 121.405 126.7744 119.3113 113.9069 118.1384 122.9909 118.8684 119.4212 122.187 118.3899 117.8364 121.4723 120.6912 118.319 121.4739 120.207 111.5565 110.2252 111.2966 107.994 107.6114 108.0126 110.3359 111.1506 111.5002 108.0224 108.0035 107.6886 113.4748 110.0997 110.0732 107.1753 107.5551 108.2833 120.8302 119.5427 119.6269 120.811 119.6286 119.5603 121.1345 119.3483 119.5172 120.453 119.8583 119.6887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">11 11 7 7 12 12 8 8 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 16 16 3 3 11 11 4 4 17 17 4 4 12 12 1 1 3 3 2 2 4 4 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 5 5 2 2 6 6 15 15 22 22 14 14 22 22 14 14 14 15 15 15 5 5 33 33 6 6 34 34 11 11 35 35 12 12 36 36 16 16 46 46 17 17 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">7 7 11 11 8 8 12 12 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 14 5 18 4 15 6 19 11 16 11 16 1 14 1 14 20 27 28 20 27 28 12 17 12 17 2 15 2 15 21 29 30 21 29 30 1 18 1 18 23 33 23 33 2 19 2 19 24 34 24 34 13 31 13 31 13 32 13 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 25 35 25 35 26 36 26 36 7 31 7 31 8 32 8 32 43 44 45 43 44 45 25 46 25 46 26 47 26 47 23 48 23 48 24 49 24 49 18 48 18 48 19 49 19 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-0.0164 -179.9309 0.0115 -179.9949 0.0432 -179.9611 -0.0036 179.9922 -0.0068 179.9915 179.9813 -0.0203 0.0164 179.9279 -179.9714 -0.0599 -90.0011 32.4859 148.5406 89.9856 -147.5274 -31.4727 0.0689 -179.9355 179.9541 -0.0504 -0.0719 179.933 -179.9455 0.0593 88.3897 -151.362 -35.9881 -91.7458 28.5024 143.8764 -0.0051 -179.9994 179.9964 0.0022 -179.9958 0.5679 0.0024 -179.4339 -0.0363 179.9678 179.9677 -0.0282 -179.9772 -0.4846 0.0182 179.5108 -89.8357 102.2709 90.2574 -77.636 0.0022 178.9512 179.9973 -1.0537 -60.0667 179.9649 60.1421 177.3625 57.3941 -62.4286 61.9357 -58.0327 -177.8554 178.5165 58.7033 -61.4658 57.4146 -62.3987 177.4322 -56.2136 -176.0268 63.8041 -179.9976 -0.0097 -0.0046 179.9832 -179.9821 0.0261 0.0132 -179.9785 -179.3798 -12.5898 1.2471 168.0371 -40.0008 141.0017 139.4105 -39.5871 -1.7858 -121.9013 118.7983 178.8374 58.7219 -60.5785 -0.0045 -179.8716 179.4557 -0.4115 0.0057 179.8711 -179.5062 0.3592 0.0026 179.9715 -179.9853 -0.0164 0.0113 -179.9686 -179.9968 0.0233 0.002 -179.9669 179.869 -0.0998 -0.0209 179.959 -179.8864 0.0935</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">275</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 110359 LenC2= 17771 LenP2D= 53055.</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= 322 RedAO= T EigKep= 6.45D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 42 out of a maximum of 275</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00179 0.00360 0.00449 0.00551 0.00759 0.01039 0.01043 0.01169 0.01301 0.01525 0.01583 0.01739 0.01837 0.01920 0.01928 0.01937 0.01978 0.02013 0.02059 0.02070 0.02083 0.02085 0.02096 0.02111 0.02118 0.02125 0.02136 0.02142 0.02152 0.02165 0.02185 0.02210 0.02321 0.02378 0.02512 0.02972 0.04358 0.04382 0.05236 0.05444 0.05569 0.05578 0.05775 0.05781 0.07012 0.07072 0.09628 0.09718 0.12960 0.13001 0.15126 0.15645 0.15787 0.15880 0.15934 0.15960 0.15969 0.15988 0.15997 0.15999 0.16001 0.16001 0.16003 0.16029 0.16038 0.16075 0.16136 0.16245 0.16317 0.19318 0.20543 0.21885 0.21942 0.22000 0.22396 0.22599 0.22749 0.22933 0.24061 0.24408 0.24518 0.24899 0.25197 0.25257 0.25512 0.26270 0.26468 0.27208 0.28092 0.30089 0.30831 0.31156 0.31633 0.32251 0.33660 0.34004 0.34132 0.34164 0.34183 0.34218 0.34243 0.34270 0.34278 0.34304 0.34318 0.34440 0.34504 0.34769 0.35153 0.35165 0.35170 0.35211 0.35243 0.35351 0.35375 0.35415 0.35512 0.35549 0.37980 0.38243 0.38984 0.39391 0.41175 0.41777 0.42500 0.42726 0.42955 0.43157 0.44166 0.45495 0.45851 0.45888 0.45913 0.46728 0.46948 0.47464 0.49022 0.53232 0.55108 0.65286 0.79175</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53707453D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00139331 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="265">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000093 0.000018 0.006171 0.001393</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.423764e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 11 8 12 5 7 9 6 8 10 11 16 12 17 14 15 20 27 28 21 29 30 18 19 14 15 22 31 32 23 33 24 34 25 35 26 36 37 38 39 40 41 42 43 44 45 25 46 26 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8215 1.8166 1.8221 1.8196 1.419 1.3897 1.4889 1.4184 1.3897 1.4893 1.4182 1.4141 1.4183 1.4141 1.4104 1.4088 1.5417 1.1026 1.1027 1.5419 1.1025 1.103 1.4042 1.4035 1.4207 1.4261 1.52 1.093 1.0947 1.4104 1.0933 1.4105 1.0933 1.4136 1.0937 1.4142 1.0937 1.1035 1.104 1.1034 1.104 1.1037 1.1034 1.1072 1.1015 1.1061 1.4181 1.0942 1.4178 1.0942 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 8 5 5 7 6 6 8 3 3 11 4 4 12 1 1 3 2 2 4 3 3 3 20 20 27 4 4 4 21 21 29 1 1 5 2 2 6 14 14 15 7 7 13 8 8 13 5 5 23 6 6 24 11 11 25 12 12 26 9 9 9 37 37 38 10 10 10 40 40 41 13 13 13 43 43 44 16 16 25 17 17 26 18 18 23 19 19 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 12 7 9 9 8 10 10 11 16 16 12 17 17 3 14 14 4 15 15 20 27 28 27 28 28 21 29 30 29 30 30 5 18 18 6 19 19 15 22 22 13 31 31 13 32 32 23 33 33 24 34 34 25 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 26 47 47 23 48 48 24 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">90.2273 90.3604 115.9078 121.0871 122.9963 115.9724 121.1211 122.8899 112.8325 127.2782 119.889 113.0305 127.1561 119.8123 110.1427 126.0565 123.8007 110.0097 125.7735 124.151 112.7197 107.0939 108.3434 110.8292 111.3981 106.1435 112.7103 108.1481 107.1309 111.3784 110.8764 106.2904 110.8472 127.0327 122.1193 110.5644 127.2434 122.1919 123.6488 121.0316 115.3169 129.2888 113.8466 116.8001 131.3708 114.2228 114.3596 118.3166 121.7177 119.964 118.3579 121.587 120.053 117.8087 121.4187 120.7726 117.7884 121.5057 120.7057 111.6243 109.6745 111.2218 108.1017 108.0784 108.0167 109.6299 111.6097 111.3525 108.1371 108.0254 107.9607 111.2586 111.4655 111.8449 107.1433 107.2746 107.6105 121.3019 119.1572 119.5406 121.2967 119.1498 119.553 120.562 119.5353 119.9023 120.5498 119.5312 119.9185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">11 11 7 7 12 12 8 8 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 16 16 3 3 11 11 4 4 17 17 4 4 12 12 1 1 3 3 2 2 4 4 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 5 5 2 2 6 6 15 15 22 22 14 14 22 22 14 14 14 15 15 15 5 5 33 33 6 6 34 34 11 11 35 35 12 12 36 36 16 16 46 46 17 17 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">7 7 11 11 8 8 12 12 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 14 5 18 4 15 6 19 11 16 11 16 1 14 1 14 20 27 28 20 27 28 12 17 12 17 2 15 2 15 21 29 30 21 29 30 1 18 1 18 23 33 23 33 2 19 2 19 24 34 24 34 13 31 13 31 13 32 13 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 25 35 25 35 26 36 26 36 7 31 7 31 8 32 8 32 43 44 45 43 44 45 25 46 25 46 26 47 26 47 23 48 23 48 24 49 24 49 18 48 18 48 19 49 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">1.258 -178.7821 -0.0902 179.5787 -1.6533 175.4872 0.2827 -179.508 2.1944 -178.0181 -178.8462 0.9413 -2.1996 177.8394 178.8629 -1.098 -90.8916 31.2543 145.3605 87.9924 -149.8617 -35.7555 -2.5882 177.7947 178.8562 -0.7609 2.7222 -174.4745 -178.7503 4.053 88.3558 -148.0689 -33.8687 -90.0978 33.4775 147.6777 -1.0958 179.2162 179.0992 -0.5888 -179.2546 1.2313 0.5195 -178.9947 1.1542 -179.0426 -179.1975 0.6057 179.013 -1.5027 -0.5808 178.9034 -0.8537 176.0928 179.101 -3.9525 7.5749 -169.7524 -175.6721 7.0005 -61.3418 178.8771 59.4572 178.6419 58.8607 -60.5591 60.6989 -59.0822 -178.5021 -179.7499 60.4634 -60.2658 58.4851 -61.3016 177.9692 -59.6594 -179.4461 59.8247 -179.3977 0.5249 0.2371 -179.8404 179.5535 -0.2659 -0.215 179.9656 -176.7121 6.4169 3.9159 -172.9551 8.8101 -173.8654 -171.7852 5.5393 -64.1743 176.2984 55.7759 116.404 -3.1233 -123.6458 -0.1292 -179.9367 179.3938 -0.4137 0.1977 179.9502 -179.2947 0.4578 0.1637 179.9428 -179.7594 0.0197 -0.1799 -179.9265 179.641 -0.1056 -0.2178 -179.9961 179.5889 -0.1893 0.1881 179.9338 -179.5634</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.5948"
                                 y3="-1.3808"
                                 z3="1.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.8308"
                                 y3="-1.0292"
                                 z3="0.2592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.0245"
                                 y3="0.5806"
                                 z3="-0.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="3.6419" y3="0.9399" z3="0.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.2607"
                                 y3="-0.0021"
                                 z3="-0.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.3578"
                                 y3="-0.2182"
                                 z3="0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0984"
                                 y3="-0.0340"
                                 z3="0.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.2810" y3="0.6775" z3="0.5439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8213"
                                 y3="1.7630"
                                 z3="-1.2582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3351"
                                 y3="2.2044"
                                 z3="0.5281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.2216"
                                 y3="-1.1248"
                                 z3="0.5345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5528"
                                 y3="-1.3743"
                                 z3="-0.0952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1103"
                                 y3="1.2279"
                                 z3="1.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6906"
                                 y3="0.3780"
                                 z3="0.1800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3069"
                                 y3="1.5360"
                                 z3="0.8845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.4670"
                                 y3="0.4357"
                                 z3="-0.8482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.7238"
                                 y3="-0.3237"
                                 z3="-0.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.3839"
                                 y3="-1.8547"
                                 z3="0.8202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0810"
                                 y3="-2.6104"
                                 z3="-0.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5137"
                                 y3="1.3504"
                                 z3="-2.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.4133"
                                 y3="2.9565"
                                 z3="-0.7844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.8378"
                                 y3="1.8722"
                                 z3="2.2065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.6289"
                                 y3="-0.2892"
                                 z3="-0.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.2655"
                                 y3="-1.5655"
                                 z3="-0.5785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.5867"
                                 y3="-1.4158"
                                 z3="0.2550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.4505"
                                 y3="-2.6997"
                                 z3="-0.6837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6994"
                                 y3="2.4154"
                                 z3="-1.2241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0028"
                                 y3="2.3727"
                                 z3="-0.8606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8088"
                                 y3="2.8327"
                                 z3="1.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.3358"
                                 y3="2.0759"
                                 z3="0.9561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1941"
                                 y3="0.0860"
                                 z3="-0.7407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.5581"
                                 y3="2.5762"
                                 z3="1.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.5349"
                                 y3="1.3018"
                                 z3="-1.4979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.3897"
                                 y3="0.5304"
                                 z3="-0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.3593"
                                 y3="-2.7325"
                                 z3="1.4578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4533"
                                 y3="-3.4917"
                                 z3="-0.5237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.6103"
                                 y3="0.7352"
                                 z3="-2.7383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.3583"
                                 y3="2.2353"
                                 z3="-3.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.3356"
                                 y3="0.7709"
                                 z3="-3.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.9161"
                                 y3="3.9183"
                                 z3="-0.6423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.4141"
                                 y3="3.1528"
                                 z3="-1.1875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.9709"
                                 y3="2.3913"
                                 z3="-1.5381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.8980"
                                 y3="1.6092"
                                 z3="2.2543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.7784"
                                 y3="2.9633"
                                 z3="2.1269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.3797"
                                 y3="1.5714"
                                 z3="3.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.5761"
                                 y3="0.0287"
                                 z3="-0.9937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.3315"
                                 y3="-1.6513"
                                 z3="-0.7727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.5029"
                                 y3="-1.9638"
                                 z3="0.4599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.8903"
                                 y3="-3.6549"
                                 z3="-0.9567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.3787999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4189093 0.0813313 0.0750940</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="322">0.74108 1.22726 0.97893 1.00444 1.10598 0.86815 1.79377 1.80005 1.80371 0.21045 0.20924 0.20862 0.65569 0.73787 0.78539 0.26851 0.47880 0.63087 0.74107 1.22728 0.97885 1.00514 1.09026 0.88592 1.79593 1.79167 1.80838 0.21053 0.21139 0.20906 0.67665 0.62026 0.82993 0.47926 0.35427 0.85441 1.15911 0.83084 0.84202 0.64774 1.02498 1.04544 1.07511 -0.00979 0.17457 0.23138 1.15908 0.83107 0.81622 0.72358 0.95925 0.98973 1.16399 0.04617 0.10270 0.38771 1.17421 0.81392 0.76556 0.18817 0.86903 0.88839 0.89278 -0.13770 -0.07467 0.02643 1.17430 0.81394 0.76636 0.22541 0.94099 0.83671 0.83695 -0.27187 -0.08460 0.17372 1.17422 0.81380 0.76437 0.60056 0.96593 0.86926 0.81249 -0.02388 0.12736 0.19310 1.17435 0.81399 0.75708 0.47634 0.87084 0.88633 0.84038 0.00973 -0.08304 0.23637 1.17421 0.81420 0.73658 0.64404 0.99408 0.81577 0.86934 0.19976 0.09546 0.05927 1.17422 0.81427 0.73451 0.63568 0.93375 0.80452 0.93507 0.19450 0.08616 0.11063 1.17420 0.81387 0.74249 0.65055 0.89789 0.91211 0.87054 0.00849 0.14216 0.20160 1.17428 0.81387 0.73953 0.65466 0.82710 0.95436 0.85393 -0.00887 0.08095 0.25277 1.17447 0.81388 0.76432 0.38728 0.91363 0.79764 0.84817 -0.07400 0.04336 -0.07940 1.17417 0.81397 0.73178 0.52307 0.85077 0.90563 0.93006 0.07907 0.16321 0.19265 1.17410 0.81415 0.72367 0.53230 0.88585 0.92404 0.89767 0.06677 0.11587 0.26717 1.17430 0.81406 0.75084 0.54291 0.90604 0.89861 0.84047 0.00494 0.20431 0.20863 1.17427 0.81408 0.74799 0.52361 0.90799 0.94468 0.80651 0.06191 0.13095 0.24204 1.17434 0.81406 0.75262 0.55853 0.89691 0.89440 0.83709 -0.00944 0.16962 0.18278 1.17432 0.81406 0.75119 0.53684 0.93257 0.92620 0.78569 0.06407 0.10871 0.20572 1.17417 0.81437 0.72611 0.68181 0.94133 0.94313 0.85784 0.20068 0.22187 0.09785 1.17419 0.81436 0.72683 0.67265 0.93833 0.91973 0.87891 0.22031 0.19503 0.12292 1.17416 0.81425 0.72467 0.74062 0.92076 0.92754 0.90435 0.19584 0.21806 0.18761 1.17439 0.81407 0.75925 0.53695 0.94479 0.86257 0.81288 0.10266 0.05906 0.14895 1.17438 0.81409 0.75622 0.53006 0.94929 0.90557 0.76503 0.14428 -0.02508 0.22194 1.17439 0.81409 0.76046 0.53451 0.94064 0.87245 0.80619 0.10061 0.08808 0.12792 1.17437 0.81413 0.75578 0.52193 0.91046 0.93982 0.77760 -0.00331 0.12151 0.22953 0.51508 0.23225 0.51067 0.21516 0.51668 0.24485 0.51553 0.23373 0.51095 0.19724 0.51485 0.24114 0.51605 0.21503 0.51879 0.22711 0.51362 0.21348 0.51731 0.22828 0.51257 0.24756 0.50944 0.23283 0.51215 0.24532 0.51150 0.24978 0.51313 0.25754 0.51295 0.24279 0.51582 0.25896 0.50923 0.24240 0.50761 0.22231 0.51452 0.22122 0.51710 0.23528 0.51418 0.21856 0.51711 0.23273</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.0584 2.8577 -1.0690</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6896</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.6048 -136.6331 -159.0319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3087 3.2164 -2.8335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">63.4851 -20.5432 -42.9420 8.3087 3.2164 -2.8335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-182.1480 13.0583 -17.6596 16.7273 -22.7973 -48.4952 -35.0935 23.3188 -3.4488 56.9593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10955.4298 -2239.1897 -1112.4318 313.1752 61.2356 -79.1309 51.4073 79.6108 17.0851 -2464.1202 -2811.9940 -572.3237 -78.9075 -53.1790 -22.0675</array>
                  </list>
               </module>
               <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="-3.428456"
                                 y3="1.619938"
                                 z3="1.455464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.748286"
                                 y3="0.1462"
                                 z3="-1.343936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.039478"
                                 y3="0.037792"
                                 z3="-0.627334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.63008"
                                 y3="0.687654"
                                 z3="0.430776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.450714"
                                 y3="0.148391"
                                 z3="-0.528052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.342239"
                                 y3="0.246955"
                                 z3="-0.714042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.307852"
                                 y3="0.711742"
                                 z3="0.343075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.247837"
                                 y3="0.74937"
                                 z3="0.301217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.405768"
                                 y3="-0.776582"
                                 z3="-1.700698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.344364"
                                 y3="1.087118"
                                 z3="1.675063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.863337"
                                 y3="0.985612"
                                 z3="0.539677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.492844"
                                 y3="-0.114066"
                                 z3="-1.790927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.039655"
                                 y3="1.330591"
                                 z3="1.351785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.900391"
                                 y3="0.678959"
                                 z3="0.428328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.383504"
                                 y3="1.266511"
                                 z3="1.28617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.418321"
                                 y3="-0.465346"
                                 z3="-1.356683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.744805"
                                 y3="0.137389"
                                 z3="-0.85765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.217756"
                                 y3="1.244211"
                                 z3="0.805134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.994612"
                                 y3="-0.595466"
                                 z3="-3.010083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.162074"
                                 y3="-2.237889"
                                 z3="-1.274076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.73719"
                                 y3="2.578093"
                                 z3="1.683394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.601096"
                                 y3="2.146335"
                                 z3="2.504931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.780817"
                                 y3="-0.211133"
                                 z3="-1.095614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.257425"
                                 y3="-0.345539"
                                 z3="-2.079696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.18155"
                                 y3="0.634601"
                                 z3="-0.030117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.397476"
                                 y3="-0.711038"
                                 z3="-3.146064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.071443"
                                 y3="-0.730215"
                                 z3="-2.578469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.466552"
                                 y3="-0.283396"
                                 z3="-2.001776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.702249"
                                 y3="0.835873"
                                 z3="2.535354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.237353"
                                 y3="0.444893"
                                 z3="1.757502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.428827"
                                 y3="0.016002"
                                 z3="-0.301511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.896107"
                                 y3="1.735626"
                                 z3="2.132123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.13422"
                                 y3="-1.128916"
                                 z3="-2.177822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.427022"
                                 y3="0.424263"
                                 z3="-0.052882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.523079"
                                 y3="1.893937"
                                 z3="1.630257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.329132"
                                 y3="-0.871169"
                                 z3="-3.833105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.477666"
                                 y3="-2.300738"
                                 z3="-0.410679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.710958"
                                 y3="-2.799131"
                                 z3="-2.110963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.107161"
                                 y3="-2.736546"
                                 z3="-0.998871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.265379"
                                 y3="2.81721"
                                 z3="2.622839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.85121"
                                 y3="3.232265"
                                 z3="1.611288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.409035"
                                 y3="2.821262"
                                 z3="0.842529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.166148"
                                 y3="3.024745"
                                 z3="2.137573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.200586"
                                 y3="2.525926"
                                 z3="3.158058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.290567"
                                 y3="1.551343"
                                 z3="3.132645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.541233"
                                 y3="-0.679803"
                                 z3="-1.727673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.340775"
                                 y3="-0.434785"
                                 z3="-2.205161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.244859"
                                 y3="0.815941"
                                 z3="0.151863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.819468"
                                 y3="-1.081989"
                                 z3="-4.08466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.3787999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 6.066894 0.000000 2.644341 4.842309 0.000000 7.193195 2.642711 6.784167 0.000000 2.672976 6.252462 1.419040 8.155329 0.000000 8.183858 2.671237 7.385189 1.418448 8.795472 0.000000 1.821533 4.429233 1.389669 5.938628 2.380774 6.749610 0.000000 5.857515 1.822057 5.415187 1.389672 6.776389 2.381111 4.556037 0.000000 4.092745 4.270242 1.488927 6.566477 2.532287 6.896137 2.530159 5.290768 0.000000 7.794154 4.091369 7.805334 1.489303 9.115279 2.532528 6.794636 2.529219 7.773893 0.000000 1.816568 6.925761 2.363628 8.499339 1.418182 9.319874 2.577626 7.119092 3.763542 9.277993 0.000000 7.839018 1.819621 6.636885 2.365915 8.047599 1.418270 6.235703 2.583143 5.936386 3.765769 8.744527 0.000000 3.402711 3.444768 3.819317 3.837782 4.938505 4.964161 2.558357 2.583434 4.399582 4.402659 4.903717 4.943907 0.000000 2.886444 3.231137 2.470063 4.530480 3.714964 5.383011 1.410421 3.151580 2.986220 5.406329 3.976351 4.985428 1.420656 0.000000 4.827890 2.881947 4.973331 2.472625 6.211255 3.714088 3.850104 1.408772 5.239674 2.991674 6.297553 3.977918 1.426111 2.509439 0.000000 4.026927 7.192663 2.538501 9.295050 1.414059 9.807593 3.734933 7.936885 3.048063 10.339808 2.451421 8.928651 6.284205 4.990729 7.499920 0.000000 9.575863 4.026005 8.787866 2.536709 10.200851 1.414150 8.161918 3.734471 8.244871 3.045957 10.733344 2.450625 6.305973 6.790115 4.989170 11.190518 0.000000 2.888650 8.323579 3.689019 9.870652 2.469948 10.715219 3.972955 8.495003 4.989394 10.599049 1.404206 10.142988 6.202840 5.360584 7.616498 2.869692 12.128181 0.000000 8.941536 2.893457 7.453653 3.690365 8.833874 2.470288 7.257652 3.978003 6.535454 4.990391 9.672841 1.403517 6.245870 6.116199 5.361215 9.557927 2.869359 11.055892 0.000000 4.892540 4.580357 2.523259 6.709274 3.389507 6.985282 3.367010 5.554509 1.541691 7.879519 4.580118 6.062660 4.912622 3.605277 5.604176 3.708352 8.266443 5.735564 6.604245 0.000000 8.224827 4.900243 8.501127 2.523589 9.757639 3.367178 7.410286 3.384009 8.586487 1.541879 9.798683 4.568044 4.948178 6.079821 3.622878 11.029006 3.664591 11.070746 5.714160 8.918528 0.000000 3.061444 4.932942 4.494747 4.932820 5.292478 6.197256 3.105591 3.863196 5.430248 5.125251 4.834894 6.350130 1.520000 2.560283 2.489599 6.703625 7.457430 5.937172 7.684620 5.994912 5.418360 0.000000 4.593381 8.540196 3.778738 10.560514 2.425028 11.139022 4.788417 9.186419 4.452742 11.538273 2.789822 10.297620 7.335526 6.139549 8.632060 1.410381 12.532729 2.459250 10.950925 5.047016 12.172393 7.530640 0.000000 10.496511 4.595159 9.417469 3.777950 10.831243 2.425696 8.963908 4.790028 8.682186 4.450901 11.502366 2.789244 7.364624 7.653373 6.138637 11.698724 1.410460 12.902701 2.459351 8.667063 5.001958 8.617862 13.076018 0.000000 4.154944 9.039172 4.227246 10.821579 2.818121 11.550573 4.888574 9.435905 5.252655 11.660150 2.412879 10.844521 7.307580 6.298023 8.688617 2.465490 12.962356 1.413565 11.631847 5.915554 12.197116 7.212086 1.418147 13.629656 0.000000 10.222749 4.159220 8.836682 4.227744 10.226410 2.818867 8.577324 4.892521 7.936246 5.252207 11.033929 2.412550 7.345835 7.373704 6.298204 10.965569 2.465220 12.423711 1.414170 7.936146 5.880309 8.722454 12.359817 1.417831 13.028883 0.000000 4.682232 5.051927 2.097089 7.481732 2.622698 7.706726 3.346301 6.227078 1.102613 8.740104 3.984693 6.640009 5.374529 3.967375 6.226467 2.659088 9.024421 5.024581 7.080508 2.191226 9.491213 6.341775 4.028369 9.350109 5.024918 8.487940 0.000000 4.407296 3.309455 2.113374 5.730262 3.356118 5.973406 2.682613 4.490776 1.102727 7.011718 4.428037 4.966763 3.985895 2.674336 4.619049 4.008207 7.313669 5.725930 5.562228 2.198486 7.762410 5.192592 5.391453 7.724620 6.114848 6.971883 1.762923 0.000000 7.254507 4.398012 7.489353 2.111024 8.736583 3.363775 6.398656 2.667239 7.606051 1.102513 8.796272 4.434291 3.955682 5.064432 2.668799 10.001295 4.021491 10.078040 5.734638 7.638720 2.198242 4.498556 11.143375 5.405862 11.183883 6.127417 8.630569 6.968128 0.000000 8.750326 4.677791 8.623173 2.098205 9.958430 2.636084 7.681272 3.339264 8.477526 1.103032 10.188200 3.993381 5.366180 6.284378 3.968547 11.138674 2.681619 11.522389 5.035535 8.434412 2.192305 6.127075 12.369602 4.048384 12.548336 5.040514 9.445508 7.720422 1.764785 0.000000 3.828492 2.417317 2.630996 4.178765 4.030438 4.794433 2.104824 2.840007 2.548374 5.276123 4.616559 4.196996 2.147786 1.092955 2.714598 5.122513 6.199818 6.020371 5.222745 3.005005 6.098515 3.527621 6.405464 6.928104 6.786428 6.524253 3.567184 2.014303 5.077969 6.043929 0.000000 5.368633 3.825064 5.904003 2.645654 7.062435 4.037370 4.682126 2.109178 6.285526 2.573602 6.984875 4.621823 2.126065 3.440911 1.094746 8.397434 5.128896 8.236332 6.023288 6.622676 2.997142 2.558064 9.460294 6.410286 9.396350 6.790067 7.276442 5.698513 2.057741 3.601425 3.779550 0.000000 4.864833 7.049126 2.855374 9.322964 2.195549 9.687051 4.210855 8.010516 2.792175 10.468958 3.453897 8.695162 6.667976 5.290155 7.760028 1.093302 11.031753 3.962803 9.182201 3.298520 11.229232 7.294153 2.173656 11.418971 3.451694 10.584363 2.138815 3.767982 10.205763 11.204159 5.193468 8.729647 0.000000 10.041672 4.861554 9.491785 2.850646 10.891603 2.194286 8.748568 4.206740 9.065070 2.786151 11.319825 3.452535 6.679253 7.347613 5.285784 11.950039 1.093329 12.700351 3.962512 9.074741 3.241785 7.674788 13.264163 2.174703 13.610216 3.452050 9.896072 8.161340 3.780579 2.166386 6.872492 5.198375 11.857067 0.000000 3.111643 8.961913 4.547248 10.294683 3.464091 11.236700 4.563174 8.944571 5.931204 10.897444 2.183842 10.772896 6.513808 5.876685 7.938899 3.963397 12.640258 1.093706 11.762300 6.672743 11.281159 5.991548 3.453712 13.495195 2.185486 13.103388 6.042627 6.595522 10.319691 11.850050 6.663203 8.435616 5.056485 13.141461 0.000000 8.935299 3.119307 7.187654 4.549856 8.514040 3.464844 7.191779 4.570335 6.119247 5.933423 9.470238 2.184148 6.563502 6.200934 5.878956 9.100290 3.963080 10.822716 1.093729 6.210466 6.656711 8.045044 10.494787 3.453351 11.278498 2.185341 6.523905 5.166994 6.603823 6.052125 5.232732 6.665800 8.627556 5.056200 11.600009 0.000000 4.760228 4.155146 2.820447 5.977256 3.853703 6.360350 3.214403 4.867168 2.201948 7.051518 4.813111 5.602908 4.284939 3.148931 4.877586 4.448859 7.635989 6.042625 6.293701 1.103548 8.173895 5.389398 5.740992 8.151077 6.426145 7.568160 3.115442 2.569315 6.734163 7.571722 2.545439 5.842980 4.226861 8.368855 6.871456 6.071406 0.000000 5.932737 4.607567 3.466158 6.866207 4.324321 6.918904 4.324906 5.838025 2.177563 8.130427 5.593537 5.864431 5.642560 4.382023 6.135605 4.445225 8.110632 6.720377 6.182078 1.104028 9.213593 6.855356 5.782052 8.337640 6.785854 7.480736 2.519899 2.529936 8.006518 8.588815 3.583706 7.181833 3.809568 8.991812 7.692731 5.664391 1.787117 0.000000 5.010583 5.657266 2.799923 7.691518 3.217090 8.029693 3.785552 6.520571 2.196810 8.791789 4.393830 7.145965 5.610417 4.309571 6.435211 3.260036 9.307886 5.364388 7.685335 1.103443 9.847526 6.511492 4.459015 9.725255 5.376222 9.002332 2.553775 3.116947 8.462918 9.346126 3.903371 7.405143 2.843126 10.088917 6.326309 7.275876 1.786380 1.786070 0.000000 8.853191 5.936291 9.341277 3.466173 10.557139 4.311980 8.184385 4.332604 9.510774 2.177101 10.501676 5.587092 5.654114 6.885109 4.388657 11.863946 4.418720 11.732041 6.707534 9.793214 1.103956 5.905888 12.965670 5.753344 12.912320 6.763596 10.447030 8.736116 2.525219 2.525368 6.987315 3.572482 12.114864 3.772942 11.866145 7.683256 8.992457 10.130225 10.679908 0.000000 7.457708 4.762293 7.918187 2.813814 9.110928 3.815802 6.774618 3.232934 8.135716 2.202028 9.063064 4.785543 4.338495 5.522362 3.171666 10.411790 4.388577 10.294966 6.002429 8.625978 1.103676 4.669140 11.498883 5.675730 11.452680 6.369692 9.009908 7.327530 2.572699 3.116443 5.685232 2.516670 10.682472 4.158021 10.460275 6.837555 7.943512 9.009473 9.531976 1.787563 0.000000 8.939805 5.033654 9.015852 2.808292 10.307152 3.191868 8.015602 3.818236 8.971267 2.198612 10.439490 4.384408 5.671831 6.676068 4.338084 11.526923 3.194764 11.733319 5.340153 9.348621 1.103432 6.272223 12.710008 4.391787 12.808819 5.327866 9.809930 8.062423 3.117779 2.552211 6.577153 3.896450 11.657043 2.753845 11.993990 6.310436 8.673641 9.539719 10.334679 1.786101 1.785142 0.000000 2.748962 5.375952 4.480622 5.601692 5.115403 6.796334 3.142244 4.494979 5.542479 5.859527 4.514482 6.855031 2.180966 2.914594 3.212009 6.517019 8.066564 5.519460 8.138657 6.350318 5.937607 1.107176 7.242163 9.178977 6.826180 9.217053 6.322257 5.307378 5.352633 6.914110 3.942754 3.322539 7.184785 8.319665 5.498437 8.428208 5.911971 7.229413 6.840855 6.453146 5.049151 6.704594 0.000000 4.109694 5.322257 5.569382 4.751708 6.393330 6.110659 4.184214 3.938138 6.427063 4.630371 5.905235 6.503919 2.179257 3.474890 2.547427 7.804018 7.250474 6.955153 7.885663 6.922420 4.770548 1.101525 8.621206 8.506743 8.260599 8.787921 7.363176 6.107006 3.937725 5.626836 4.320242 2.133520 8.383892 7.314070 6.923962 8.378807 6.232904 7.731288 7.477624 5.101317 4.027216 5.707612 1.777124 0.000000 2.718126 5.590066 4.414405 5.679685 5.035425 6.944561 3.085692 4.602222 5.479426 5.838878 4.450642 7.063722 2.187459 2.868208 3.262094 6.423351 8.210857 5.457914 8.383019 5.876818 6.283980 1.106079 7.150338 9.366902 6.748863 9.448306 6.402643 5.455228 5.079061 6.762322 3.859183 3.345130 7.082268 8.424908 5.454697 8.702405 5.237239 6.826329 6.225386 6.696474 5.619422 7.193191 1.782291 1.781571 0.000000 5.686485 9.334062 4.689508 11.459803 3.417061 11.962577 5.797644 10.098754 5.136448 12.488716 3.884020 11.048752 8.354545 7.113041 9.618852 2.165730 13.339548 3.445074 11.607214 5.618607 13.153286 8.606248 1.094250 13.807195 2.176862 13.016260 4.550321 6.093769 12.119677 13.292993 7.287278 10.478345 2.489588 14.111557 4.351605 11.074037 6.413171 6.215349 4.941897 13.970161 12.499628 13.659167 8.324994 9.699630 8.226270 0.000000 11.558477 5.688162 10.510116 4.687995 11.924429 3.417517 10.045100 5.798463 9.765572 5.133304 12.589361 3.883430 8.380881 8.723102 7.111461 12.787313 2.165708 13.989806 3.445363 9.717110 5.565694 9.587516 14.166879 1.094236 14.723191 2.176701 10.423096 8.810976 6.109495 4.571751 8.012103 7.291579 12.494322 2.491026 14.571885 4.351312 9.190584 9.355901 10.766272 6.179994 6.339527 4.860234 10.158515 9.408093 10.341032 14.891682 0.000000 5.054061 10.126644 5.320588 11.878907 3.911962 12.629670 5.940999 10.493970 6.329542 12.683935 3.407915 11.933692 8.308433 7.350946 9.705413 3.450612 14.042444 2.172401 12.719852 6.954096 13.190313 8.107651 2.180482 14.718871 1.093904 14.118120 6.050582 7.196676 12.182562 13.582555 7.869931 10.373353 4.345800 14.678536 2.512420 12.356520 7.471616 7.802627 6.351401 13.879386 12.421089 13.817640 7.676589 9.126160 7.601845 2.502997 15.812396 0.000000 11.113842 5.059105 9.575382 5.321111 10.938004 3.912718 9.427388 5.945279 8.569192 6.328931 11.822935 3.407531 8.348940 8.283991 7.351125 11.580588 3.450515 13.199093 2.172906 8.540521 6.916500 9.750304 12.979213 2.180377 13.726343 1.093912 9.024448 7.619859 7.210090 6.066389 7.386406 7.872745 11.118522 4.346625 13.923178 2.511872 8.260245 7.971912 9.588762 7.778259 7.411521 6.299287 10.216667 9.851185 10.467881 13.572969 2.503151 14.810657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4115612 0.0783105 0.0671440</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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 110359 LenC2= 17522 LenP2D= 52139.</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= 322 RedAO= T EigKep= 6.99D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 298 299 299 299 299 MxSgAt= 49 MxSgA2= 49.</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">-1755.45521110064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.40659179233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.048619308307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.14848907168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.258102720646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.37220602500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.223716953321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.75853666782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.613669357183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.01413702785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.255600360028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.01338376030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000753267544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03133437042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017950610114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03252719741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001192826991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03299205105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464853637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03323358999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241538944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03332041453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086824541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03332587127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005456734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03339274862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066877357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340329553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010546907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340020494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003090590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340407666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003871721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340416199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340416462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340416488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340416489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.03340416491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1756.03340416</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.751059835324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.147865586810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.115501665608e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.77699269e+00 1.12430719e+00 -4.20566248e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 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 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">0.019775186 -0.055448509 0.044239650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972634 -0.019394033 -0.004568629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043122973 0.034827352 -0.024351393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893367 -0.027332304 0.002931338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041558576 0.011329987 -0.019903024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910536 -0.005543614 -0.000546097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.101468162 0.009573341 0.025098931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011195075 0.003603722 -0.006808680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005810794 0.020549610 -0.011021431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008573156 0.017683704 0.008260940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032747096 -0.012608300 0.003196540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848677 -0.002602373 0.000714846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023078581 0.009275949 0.013756114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033044574 -0.012997914 -0.022968461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026611589 0.041004935 0.017063233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007422611 0.002023748 -0.003764592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012823866 0.006856717 -0.001207248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002229195 -0.002900224 0.002966926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008097435 -0.005216437 0.000322531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230838 -0.000232741 -0.011180730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290983 0.005519117 -0.010033752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241846 -0.001041289 -0.003055620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108322 0.012221874 -0.008863734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691173 -0.002247319 -0.001263073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004622339 -0.014429365 0.009377543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011537357 -0.008704932 -0.003783013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007345141 -0.001346778 0.002477867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005440153 -0.003119860 0.005273771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005523018 0.000510333 0.005117774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003564743 -0.008344340 0.001291770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008063421 -0.001870500 -0.004564190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005120429 0.005484978 0.005419354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098014 0.004823374 -0.003183930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377236 0.006176495 0.001070547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000355082 -0.004616280 0.003506572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004314422 -0.004690315 -0.000047562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005693102 -0.002280783 -0.000464670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845945 0.004119380 -0.003594456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004607480 -0.002665509 -0.003594139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003099512 0.005712345 0.000199929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005233167 0.001441731 -0.002124596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003283162 -0.002725955 -0.004382935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105475 -0.002648670 -0.000993402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002356528 0.007114358 0.001841347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181853 0.000799602 0.005160946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003954966 0.001845915 -0.002061047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985877 0.000311292 -0.000735907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003722632 -0.002935984 0.001195727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859449 -0.004865532 -0.001417881</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.101468162</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015184188</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10570530149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572060948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015307996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572023929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000370190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572068931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572073629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572074777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572074854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572074863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10572074858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-1756.10572075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.749021669678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.025905124863e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.055772615392e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="322">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-88.243761 -88.240479 -14.188276 -14.187739 -10.109299 -10.109279 -10.074281 -10.072240 -10.060682 -10.060075 -10.059320 -10.055542 -10.054630 -10.025711 -10.024612 -10.024402 -10.023639 -10.022554 -10.022240 -10.016405 -10.014860 -10.014305 -10.012262 -10.000779 -9.998852 -9.997964 -7.845298 -7.841842 -5.867680 -5.864221 -5.863125 -5.859489 -5.855538 -5.852201 -1.039767 -1.038910 -0.902741 -0.900688 -0.887631 -0.874198 -0.855831 -0.821937 -0.811290 -0.806644 -0.798695 -0.782970 -0.779257 -0.752930 -0.746285 -0.704419 -0.703499 -0.695524 -0.677824 -0.660668 -0.657446 -0.642461 -0.628876 -0.599547 -0.583230 -0.581645 -0.580621 -0.573401 -0.550726 -0.537294 -0.527959 -0.526091 -0.521896 -0.519958 -0.514082 -0.512284 -0.505005 -0.496540 -0.494903 -0.491824 -0.484813 -0.474323 -0.465608 -0.462571 -0.458226 -0.454184 -0.447508 -0.440947 -0.435740 -0.433026 -0.431404 -0.428454 -0.427773 -0.427244 -0.420973 -0.418743 -0.414072 -0.410649 -0.386283 -0.382944 -0.377973 -0.352946 -0.326635 -0.325808 -0.322983 -0.281503 -0.214644 -0.153256 -0.148471 -0.145812 -0.139120 -0.136105 -0.128338 -0.121931 -0.095254 -0.075170 -0.066945 -0.035606 -0.024817 -0.015594 -0.013578 -0.012048 -0.009093 0.000740 0.003061 0.004296 0.006248 0.008393 0.013358 0.018843 0.024857 0.034051 0.034679 0.038669 0.043880 0.045550 0.048301 0.050589 0.054405 0.058463 0.061656 0.067398 0.073559 0.076081 0.083995 0.084713 0.090826 0.098421 0.105991 0.111559 0.118730 0.123390 0.129272 0.133125 0.137155 0.140191 0.141385 0.143555 0.150327 0.155235 0.158440 0.163373 0.167854 0.170725 0.175069 0.180713 0.183417 0.186681 0.190028 0.192665 0.201164 0.213884 0.219291 0.222751 0.229498 0.235005 0.236763 0.239200 0.245298 0.247592 0.251586 0.253522 0.257182 0.259343 0.263273 0.265758 0.269015 0.270532 0.273486 0.279413 0.282713 0.290048 0.291425 0.296372 0.299005 0.303954 0.308214 0.311813 0.312673 0.314069 0.319905 0.325420 0.333312 0.337038 0.339038 0.357347 0.359780 0.370803 0.376306 0.384559 0.388376 0.392332 0.408028 0.408493 0.411245 0.414809 0.433488 0.441492 0.451099 0.460722 0.479215 0.496402 0.499770 0.506294 0.507746 0.508632 0.512600 0.518033 0.524600 0.530487 0.554202 0.558493 0.573287 0.583917 0.587198 0.590815 0.605073 0.613280 0.633262 0.639763 0.704137 0.729169 0.757685 0.761211 0.769390 0.794128 0.799592 0.807867 0.818595 0.826161 0.835102 0.846160 0.852100 0.855854 0.867377 0.883819 0.889047 0.902638 0.906239 0.915588 0.921554 0.934365 0.950399 0.953566 0.961772 0.973849 0.979646 0.987331 0.994639 0.999905 1.003524 1.007763 1.020515 1.028616 1.045767 1.054296 1.056242 1.076530 1.081566 1.099322 1.100784 1.129293 1.133197 1.184343 1.185401 1.206500 1.215224 1.248822 1.294325 1.311079 1.364521 1.366294 1.457361 1.473200 4.982662 4.988593 5.035415 5.042494 5.196108 5.225339 7.417658 7.482955 22.168090 22.199179 22.259235 22.402740 22.409590 22.414058 22.431962 22.436344 22.461059 22.464538 22.495104 22.512694 22.514659 22.525712 22.541066 22.545841 22.566529 22.569614 22.618942 22.664610 22.668194 22.677634 31.410656 31.415940 191.696034 191.772622</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">121.095631 121.095597 22.045141 22.045102 15.955274 15.956332 15.954385 15.954367 15.958246 15.958377 15.952759 15.952604 15.956394 15.955050 15.952574 15.954637 15.953299 15.954550 15.955107 15.955748 15.956028 15.955766 15.956002 15.954914 15.956891 15.956859 18.392223 18.392444 17.453400 17.453619 17.458984 17.459489 17.471815 17.471837 1.844964 1.845281 1.645403 1.641881 1.679490 1.801163 1.640669 1.588307 1.632927 1.670294 1.652887 1.744888 1.775011 1.747308 1.634803 1.565016 1.513666 1.570463 1.642517 1.543055 1.549859 1.535289 1.478411 1.526451 1.318032 1.410459 1.470726 1.234984 1.392584 1.343983 1.237882 1.249819 1.205970 1.149872 1.388001 1.386634 1.431149 1.227574 1.234721 1.462320 0.977897 1.462761 1.405616 1.196332 1.275208 1.341718 1.174773 1.385531 1.436557 1.424028 1.169280 1.257422 1.270497 1.404941 1.151817 1.143346 1.609432 1.665788 1.516496 1.561338 1.231614 1.190503 1.452896 1.359832 1.416366 1.562688 1.756083 1.501301 1.530155 1.584534 2.025550 1.598724 2.141744 1.765485 2.337405 2.365477 1.721277 1.453164 1.612168 1.574571 1.454652 1.655197 1.803892 1.360914 1.310615 1.371460 1.322314 1.423660 1.298427 1.291269 1.375170 1.249765 1.354802 1.316284 1.112914 1.345149 1.335015 1.340396 1.164585 1.008684 1.108849 1.090619 1.562070 1.716619 1.387415 1.576632 1.312729 1.347946 1.256285 1.355063 1.339428 1.432375 1.377335 1.366927 1.256119 1.241303 1.166197 1.300697 1.280647 1.329224 1.448784 1.499405 1.236792 1.350956 1.681359 1.521138 1.655552 1.374189 1.654056 1.637217 1.396547 1.759468 1.661036 1.524690 1.524819 1.622275 1.525904 1.629149 1.701736 1.747644 1.908477 1.973622 1.781795 1.875324 1.762695 1.701733 1.986814 2.110542 1.871386 1.920048 2.040240 1.887081 1.863071 1.760938 1.907622 1.989746 2.084193 2.218371 1.958422 2.012547 2.205629 2.054880 1.800670 2.259431 1.742977 1.836759 2.441182 1.552145 1.749158 1.674979 2.217456 2.127301 2.378083 1.783146 1.865005 1.837862 2.391806 2.258691 2.535099 2.269999 2.515693 2.228647 2.535033 2.501061 2.675819 2.892883 2.394612 2.153767 2.478864 2.007065 2.132957 2.143611 2.261839 2.293176 2.392943 2.289830 2.361615 2.450529 2.371083 2.399374 2.743467 2.796609 2.666259 2.648557 2.860049 2.784669 2.870306 2.900060 2.892118 2.900838 2.879022 2.916433 2.920982 2.938986 2.833678 2.927459 2.977733 2.916336 2.969665 2.936068 2.888747 2.846721 2.863360 2.895481 2.778885 2.698868 2.649793 2.738513 2.621606 2.618902 2.620331 2.806864 2.984980 2.807108 2.953570 2.677469 2.622629 2.792030 2.817767 3.045582 2.932899 2.758740 2.801334 2.706503 2.722703 2.858294 3.001519 2.815080 2.938198 2.929293 2.903482 2.908143 4.041504 4.041957 13.835173 13.833029 13.881605 13.878198 13.870791 13.863955 29.851248 29.889991 57.406971 57.408541 57.410104 57.403559 57.406715 57.406667 57.409193 57.409720 57.404749 57.404828 57.408127 57.380726 57.380641 57.389455 57.395670 57.395417 57.398778 57.398908 57.400670 57.384098 57.384005 57.391056 80.070087 80.070001 495.415220 495.499272</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.749021669678D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT34504.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-24T18:13:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S 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 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="49">0.491196 0.229742 -0.021406 -0.179495 0.593885 0.588094 -0.297225 0.017634 -0.402696 -0.423321 -0.413899 -0.342586 0.410656 -0.364377 -0.401602 -0.345114 -0.354032 -0.270913 -0.299380 -0.659150 -0.663258 -0.807851 -0.215548 -0.235794 -0.219331 -0.241811 0.252667 0.274165 0.238469 0.250747 0.291814 0.244015 0.268921 0.254102 0.272899 0.254402 0.239869 0.257722 0.242524 0.238716 0.229332 0.244256 0.225225 0.248362 0.270087 0.264259 0.247620 0.267258 0.250154</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">0.74110 1.22723 0.97952 1.00469 1.10019 0.89365 1.78932 1.80390 1.80096 0.21156 0.20951 0.20983 0.59100 0.77512 0.73937 0.29410 0.72776 0.64263 0.74108 1.22727 0.97907 1.00515 1.09499 0.88070 1.79586 1.80639 1.79251 0.21054 0.20928 0.21124 0.67462 0.80502 0.63014 0.51157 0.80389 0.40873 1.15919 0.83097 0.82229 0.74416 0.97166 1.07998 1.02486 0.10586 0.29135 0.17946 1.15919 0.83098 0.82287 0.74067 0.96029 1.11980 0.99665 0.04403 0.37265 0.15919 1.17433 0.81399 0.76604 0.24406 0.81667 0.87604 0.90366 -0.09649 0.00365 -0.11322 1.17433 0.81399 0.76604 0.24666 0.93587 0.83653 0.82435 -0.28988 0.15745 -0.07112 1.17446 0.81392 0.75330 0.62134 0.93519 0.80160 0.80275 -0.08979 0.16156 0.08942 1.17445 0.81394 0.75669 0.57372 0.84250 0.82519 0.87369 0.00931 0.20223 -0.06370 1.17431 0.81422 0.73536 0.66315 0.93908 0.86601 0.83180 0.17979 0.07151 0.12488 1.17431 0.81423 0.73561 0.66211 0.92062 0.91555 0.79996 0.18145 0.09145 0.10737 1.17434 0.81389 0.74026 0.67545 0.90466 0.85144 0.85313 0.04536 0.17453 0.10766 1.17434 0.81389 0.74025 0.67722 0.80576 0.85996 0.94127 -0.01637 0.24950 0.09148 1.17448 0.81380 0.76346 0.41781 0.91709 0.77659 0.84728 -0.10658 0.04178 -0.09188 1.17419 0.81396 0.73302 0.58603 0.87990 0.88657 0.90588 -0.03155 0.16904 0.15057 1.17422 0.81401 0.73552 0.56558 0.90746 0.86318 0.89231 0.03999 0.23541 0.11939 1.17433 0.81410 0.74935 0.54142 0.91191 0.84511 0.87563 0.02597 0.21262 0.19134 1.17433 0.81410 0.74972 0.54124 0.89851 0.80750 0.92604 0.06131 0.22347 0.14267 1.17437 0.81409 0.75270 0.55580 0.89430 0.83838 0.88629 -0.00282 0.18994 0.17110 1.17436 0.81410 0.75255 0.55280 0.92954 0.78666 0.90332 0.06037 0.19642 0.10462 1.17422 0.81440 0.72524 0.68830 0.93739 0.84762 0.93263 0.21990 0.09826 0.20923 1.17422 0.81440 0.72506 0.69035 0.93169 0.84471 0.94152 0.20872 0.09302 0.22427 1.17417 0.81427 0.72169 0.76982 0.94218 0.91043 0.88858 0.21954 0.19426 0.17294 1.17442 0.81412 0.75791 0.54184 0.92376 0.81484 0.86215 0.04720 0.15702 0.12114 1.17442 0.81411 0.75789 0.54241 0.95409 0.76308 0.88372 0.13383 0.19458 -0.00371 1.17442 0.81415 0.75804 0.54102 0.94745 0.80830 0.84560 0.13956 0.13389 0.06747 1.17442 0.81415 0.75786 0.54064 0.90308 0.77553 0.92307 -0.00779 0.21849 0.13134 0.51354 0.24087 0.51362 0.24348 0.51316 0.23976 0.51316 0.23960 0.51482 0.26395 0.51385 0.25335 0.51339 0.23365 0.51311 0.23042 0.51090 0.22657 0.51141 0.23011 0.50904 0.25326 0.50655 0.25210 0.50812 0.24845 0.50613 0.24766 0.50900 0.25497 0.50841 0.24856 0.50319 0.24409 0.51048 0.25067 0.50434 0.24460 0.51230 0.23633 0.51218 0.23562 0.51186 0.23261 0.51190 0.23312</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S 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 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="49">0.258577 0.211949 -0.209790 -0.206319 0.611277 0.605764 -0.063751 -0.008016 -0.400107 -0.402669 -0.340714 -0.337306 0.446163 -0.267598 -0.347074 -0.341788 -0.338881 -0.274140 -0.274750 -0.647190 -0.647970 -0.807882 -0.214400 -0.214432 -0.229892 -0.230792 0.245585 0.242901 0.247081 0.247242 0.221226 0.232796 0.252965 0.256474 0.262534 0.258489 0.237695 0.241352 0.243427 0.246206 0.236025 0.243028 0.252718 0.238851 0.251054 0.251374 0.252194 0.255531 0.254978</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">3.76922305e-01 6.37938391e-01 -3.55761442e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9580 1.6215 -0.9043</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0892</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.1613 -159.6144 -137.8607</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5893 2.7224 20.6008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">68.3842 -45.0689 -23.3153 4.5893 2.7224 20.6008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.9724 -220.9447 66.6933 13.5346 -30.3372 -12.7879 68.2077 -81.9481 54.9616 -0.4231</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11442.6655 -1519.3795 -2247.0446 -91.7530 404.6897 81.9695 -580.2207 436.0489 -477.0522 -3024.0480 -2706.2430 -622.2763 201.0131 216.3326 -26.3413</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1756.1057207</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.133E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.083E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">50.8419441,-33.507625,-17.3343191,3.4120495,2.0240473,15.3161956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H23N2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6002589 -0.2398144 0.0236182</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.42845574"
                        y3="1.6199383"
                        z3="1.45546383">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000052065 0.000050664 0.000005064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010607 -0.000003062 0.000020299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000044721 -0.000023604 -0.000014482</array>
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
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                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a21 a40" order="S"/>
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                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23N2S2)]</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">
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                        x3="-3.42846"
                        y3="1.61994"
                        z3="1.45546"/>
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                        id="a2"
                        x3="1.74829"
                        y3="0.1462"
                        z3="-1.34394"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.03948"
                        y3="0.03779"
                        z3="-0.62733"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.63008"
                        y3="0.68765"
                        z3="0.43078"/>
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                        id="a5"
                        x3="-4.45071"
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                        x3="4.34224"
                        y3="0.24696"
                        z3="-0.71404"/>
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                        id="a7"
                        x3="-2.30785"
                        y3="0.71174"
                        z3="0.34308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.24784"
                        y3="0.74937"
                        z3="0.30122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40577"
                        y3="-0.77658"
                        z3="-1.7007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.34436"
                        y3="1.08712"
                        z3="1.67506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.86334"
                        y3="0.98561"
                        z3="0.53968"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.49284"
                        y3="-0.11407"
                        z3="-1.79093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.03966"
                        y3="1.33059"
                        z3="1.35179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.90039"
                        y3="0.67896"
                        z3="0.42833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3835"
                        y3="1.26651"
                        z3="1.28617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.41832"
                        y3="-0.46535"
                        z3="-1.35668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.74481"
                        y3="0.13739"
                        z3="-0.85765"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.21776"
                        y3="1.24421"
                        z3="0.80513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99461"
                        y3="-0.59547"
                        z3="-3.01008"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.16207"
                        y3="-2.23789"
                        z3="-1.27408"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.73719"
                        y3="2.57809"
                        z3="1.68339"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.6011"
                        y3="2.14634"
                        z3="2.50493"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.78082"
                        y3="-0.21113"
                        z3="-1.09561"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.25743"
                        y3="-0.34554"
                        z3="-2.0797"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.18155"
                        y3="0.6346"
                        z3="-0.03012"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.39748"
                        y3="-0.71104"
                        z3="-3.14606"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.07144"
                        y3="-0.73022"
                        z3="-2.57847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.46655"
                        y3="-0.2834"
                        z3="-2.00178"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70225"
                        y3="0.83587"
                        z3="2.53535"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23735"
                        y3="0.44489"
                        z3="1.7575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.42883"
                        y3="0.0160"
                        z3="-0.30151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89611"
                        y3="1.73563"
                        z3="2.13212"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.13422"
                        y3="-1.12892"
                        z3="-2.17782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.42702"
                        y3="0.42426"
                        z3="-0.05288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.52308"
                        y3="1.89394"
                        z3="1.63026"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.32913"
                        y3="-0.87117"
                        z3="-3.83311"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.47767"
                        y3="-2.30074"
                        z3="-0.41068"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.71096"
                        y3="-2.79913"
                        z3="-2.11096"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.10716"
                        y3="-2.73655"
                        z3="-0.99887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.26538"
                        y3="2.81721"
                        z3="2.62284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.85121"
                        y3="3.23226"
                        z3="1.61129"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.40904"
                        y3="2.82126"
                        z3="0.84253"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.16615"
                        y3="3.02474"
                        z3="2.13757"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.20059"
                        y3="2.52593"
                        z3="3.15806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.29057"
                        y3="1.55134"
                        z3="3.13265"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.54123"
                        y3="-0.6798"
                        z3="-1.72767"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.34077"
                        y3="-0.43479"
                        z3="-2.20516"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.24486"
                        y3="0.81594"
                        z3="0.15186"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.81947"
                        y3="-1.08199"
                        z3="-4.08466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.3787999999997</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/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/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-6089.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=000018296-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 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 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="49">31.9720718 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 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="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000132 0.000041 0.043294 0.015138</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">-5.850745e-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">2465.0051032249</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">740</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.428456"
                                 y3="1.619938"
                                 z3="1.455464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.748286"
                                 y3="0.1462"
                                 z3="-1.343936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.039478"
                                 y3="0.037792"
                                 z3="-0.627334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.63008"
                                 y3="0.687654"
                                 z3="0.430776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.450714"
                                 y3="0.148391"
                                 z3="-0.528052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.342239"
                                 y3="0.246955"
                                 z3="-0.714042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.307852"
                                 y3="0.711742"
                                 z3="0.343075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.247837"
                                 y3="0.74937"
                                 z3="0.301217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.405768"
                                 y3="-0.776582"
                                 z3="-1.700698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.344364"
                                 y3="1.087118"
                                 z3="1.675063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.3787999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.900243 8.501127 2.523590 9.757639 3.367178 7.410286 3.384009 8.586488 1.541878 9.798684 4.568044 4.948179 6.079821 3.622878 11.029007 3.664591 11.070746 5.714160 8.918529 0.000000 3.061444 4.932942 4.494746 4.932821 5.292478 6.197257 3.105591 3.863196 5.430249 5.125251 4.834894 6.350130 1.520000 2.560283 2.489600 6.703626 7.457431 5.937172 7.684620 5.994912 5.418361 0.000000 4.593380 8.540196 3.778739 10.560514 2.425029 11.139022 4.788417 9.186419 4.452742 11.538274 2.789822 10.297621 7.335526 6.139550 8.632060 1.410382 12.532729 2.459249 10.950926 5.047016 12.172393 7.530640 0.000000 10.496511 4.595159 9.417468 3.777949 10.831242 2.425695 8.963907 4.790028 8.682186 4.450901 11.502366 2.789243 7.364624 7.653372 6.138637 11.698724 1.410459 12.902701 2.459351 8.667063 5.001958 8.617862 13.076018 0.000000 4.154943 9.039172 4.227246 10.821579 2.818121 11.550573 4.888574 9.435904 5.252654 11.660150 2.412879 10.844521 7.307580 6.298023 8.688617 2.465489 12.962356 1.413566 11.631847 5.915553 12.197116 7.212086 1.418146 13.629655 0.000000 10.222748 4.159220 8.836682 4.227743 10.226410 2.818866 8.577323 4.892521 7.936246 5.252207 11.033929 2.412549 7.345835 7.373703 6.298204 10.965569 2.465219 12.423710 1.414169 7.936146 5.880308 8.722453 12.359817 1.417830 13.028882 0.000000 4.682232 5.051927 2.097089 7.481732 2.622698 7.706726 3.346301 6.227078 1.102613 8.740105 3.984693 6.640009 5.374528 3.967375 6.226468 2.659089 9.024422 5.024581 7.080507 2.191227 9.491213 6.341775 4.028369 9.350108 5.024918 8.487940 0.000000 4.407296 3.309455 2.113374 5.730262 3.356118 5.973406 2.682613 4.490776 1.102727 7.011719 4.428037 4.966763 3.985895 2.674336 4.619050 4.008208 7.313669 5.725929 5.562228 2.198486 7.762410 5.192592 5.391453 7.724620 6.114847 6.971883 1.762923 0.000000 7.254507 4.398012 7.489353 2.111025 8.736584 3.363776 6.398657 2.667239 7.606051 1.102514 8.796273 4.434292 3.955683 5.064432 2.668799 10.001296 4.021491 10.078041 5.734639 7.638721 2.198242 4.498557 11.143376 5.405862 11.183883 6.127417 8.630569 6.968129 0.000000 8.750326 4.677790 8.623173 2.098204 9.958429 2.636084 7.681271 3.339263 8.477526 1.103032 10.188200 3.993381 5.366179 6.284377 3.968547 11.138675 2.681620 11.522388 5.035536 8.434412 2.192304 6.127074 12.369602 4.048385 12.548335 5.040513 9.445508 7.720422 1.764784 0.000000 3.828491 2.417317 2.630995 4.178766 4.030437 4.794433 2.104823 2.840007 2.548374 5.276124 4.616559 4.196997 2.147786 1.092955 2.714599 5.122512 6.199819 6.020370 5.222745 3.005005 6.098515 3.527621 6.405464 6.928104 6.786427 6.524253 3.567183 2.014302 5.077970 6.043929 0.000000 5.368633 3.825064 5.904002 2.645655 7.062435 4.037370 4.682126 2.109178 6.285526 2.573602 6.984876 4.621823 2.126066 3.440910 1.094745 8.397434 5.128897 8.236332 6.023288 6.622677 2.997142 2.558064 9.460294 6.410286 9.396350 6.790067 7.276442 5.698513 2.057741 3.601424 3.779550 0.000000 4.864833 7.049126 2.855375 9.322964 2.195549 9.687051 4.210855 8.010515 2.792174 10.468958 3.453897 8.695162 6.667975 5.290155 7.760028 1.093301 11.031753 3.962803 9.182200 3.298519 11.229232 7.294152 2.173656 11.418970 3.451694 10.584363 2.138815 3.767982 10.205763 11.204159 5.193467 8.729646 0.000000 10.041673 4.861554 9.491785 2.850646 10.891604 2.194286 8.748568 4.206741 9.065071 2.786151 11.319825 3.452535 6.679254 7.347613 5.285784 11.950040 1.093329 12.700351 3.962512 9.074742 3.241785 7.674789 13.264163 2.174703 13.610216 3.452050 9.896072 8.161341 3.780579 2.166386 6.872493 5.198376 11.857068 0.000000 3.111643 8.961913 4.547248 10.294684 3.464091 11.236700 4.563174 8.944571 5.931204 10.897444 2.183841 10.772896 6.513808 5.876685 7.938899 3.963397 12.640258 1.093707 11.762300 6.672743 11.281159 5.991548 3.453711 13.495195 2.185487 13.103388 6.042627 6.595522 10.319692 11.850050 6.663203 8.435616 5.056484 13.141462 0.000000 8.935299 3.119307 7.187654 4.549855 8.514040 3.464844 7.191778 4.570335 6.119247 5.933422 9.470238 2.184147 6.563502 6.200933 5.878956 9.100291 3.963079 10.822715 1.093728 6.210467 6.656711 8.045043 10.494788 3.453351 11.278497 2.185341 6.523905 5.166994 6.603823 6.052125 5.232732 6.665800 8.627556 5.056199 11.600008 0.000000 4.760228 4.155146 2.820447 5.977257 3.853703 6.360351 3.214403 4.867168 2.201948 7.051519 4.813111 5.602909 4.284939 3.148932 4.877587 4.448859 7.635989 6.042625 6.293702 1.103548 8.173896 5.389398 5.740993 8.151077 6.426145 7.568161 3.115442 2.569315 6.734164 7.571722 2.545440 5.842980 4.226860 8.368855 6.871456 6.071406 0.000000 5.932737 4.607567 3.466158 6.866207 4.324321 6.918903 4.324906 5.838024 2.177563 8.130427 5.593538 5.864431 5.642560 4.382023 6.135605 4.445226 8.110632 6.720377 6.182078 1.104028 9.213593 6.855356 5.782053 8.337639 6.785854 7.480735 2.519900 2.529936 8.006518 8.588815 3.583706 7.181832 3.809568 8.991812 7.692732 5.664390 1.787117 0.000000 5.010583 5.657266 2.799924 7.691518 3.217090 8.029693 3.785552 6.520571 2.196810 8.791789 4.393830 7.145965 5.610417 4.309571 6.435212 3.260037 9.307886 5.364388 7.685335 1.103443 9.847526 6.511491 4.459015 9.725254 5.376222 9.002331 2.553776 3.116947 8.462918 9.346125 3.903371 7.405143 2.843126 10.088917 6.326309 7.275877 1.786380 1.786071 0.000000 8.853191 5.936290 9.341276 3.466172 10.557138 4.311980 8.184384 4.332603 9.510773 2.177100 10.501676 5.587091 5.654114 6.885108 4.388656 11.863946 4.418721 11.732040 6.707534 9.793213 1.103955 5.905887 12.965670 5.753344 12.912320 6.763596 10.447030 8.736116 2.525218 2.525368 6.987315 3.572481 12.114863 3.772942 11.866145 7.683255 8.992457 10.130224 10.679907 0.000000 7.457709 4.762293 7.918186 2.813815 9.110927 3.815802 6.774618 3.232933 8.135716 2.202027 9.063064 4.785543 4.338495 5.522362 3.171666 10.411791 4.388578 10.294966 6.002429 8.625978 1.103676 4.669140 11.498883 5.675730 11.452679 6.369692 9.009908 7.327530 2.572699 3.116442 5.685232 2.516669 10.682472 4.158022 10.460275 6.837554 7.943513 9.009473 9.531976 1.787563 0.000000 8.939805 5.033654 9.015851 2.808292 10.307152 3.191868 8.015602 3.818236 8.971267 2.198612 10.439490 4.384407 5.671831 6.676068 4.338083 11.526923 3.194765 11.733318 5.340154 9.348621 1.103431 6.272223 12.710008 4.391787 12.808818 5.327866 9.809930 8.062423 3.117779 2.552211 6.577153 3.896450 11.657043 2.753845 11.993990 6.310436 8.673642 9.539719 10.334678 1.786101 1.785142 0.000000 2.748962 5.375951 4.480621 5.601692 5.115403 6.796334 3.142243 4.494978 5.542479 5.859527 4.514481 6.855031 2.180965 2.914594 3.212009 6.517019 8.066564 5.519460 8.138657 6.350318 5.937607 1.107176 7.242162 9.178976 6.826180 9.217052 6.322256 5.307377 5.352633 6.914110 3.942754 3.322539 7.184785 8.319665 5.498437 8.428208 5.911971 7.229413 6.840854 6.453146 5.049151 6.704594 0.000000 4.109694 5.322257 5.569382 4.751709 6.393330 6.110659 4.184215 3.938138 6.427064 4.630371 5.905235 6.503920 2.179258 3.474890 2.547427 7.804019 7.250475 6.955153 7.885663 6.922421 4.770548 1.101525 8.621207 8.506743 8.260599 8.787921 7.363177 6.107006 3.937726 5.626835 4.320243 2.133520 8.383892 7.314071 6.923963 8.378807 6.232905 7.731288 7.477624 5.101317 4.027216 5.707612 1.777125 0.000000 2.718126 5.590065 4.414405 5.679685 5.035425 6.944561 3.085693 4.602222 5.479426 5.838878 4.450643 7.063722 2.187458 2.868209 3.262094 6.423352 8.210857 5.457914 8.383019 5.876818 6.283980 1.106079 7.150339 9.366901 6.748864 9.448305 6.402644 5.455228 5.079061 6.762321 3.859183 3.345130 7.082268 8.424908 5.454697 8.702405 5.237240 6.826330 6.225386 6.696473 5.619421 7.193191 1.782291 1.781571 0.000000 5.686484 9.334061 4.689508 11.459803 3.417061 11.962576 5.797644 10.098753 5.136448 12.488716 3.884020 11.048752 8.354545 7.113041 9.618852 2.165729 13.339548 3.445074 11.607214 5.618606 13.153286 8.606247 1.094250 13.807194 2.176862 13.016259 4.550321 6.093769 12.119677 13.292992 7.287277 10.478345 2.489588 14.111557 4.351605 11.074037 6.413170 6.215349 4.941896 13.970160 12.499628 13.659167 8.324993 9.699630 8.226271 0.000000 11.558477 5.688162 10.510115 4.687994 11.924429 3.417517 10.045100 5.798463 9.765573 5.133304 12.589361 3.883429 8.380881 8.723102 7.111461 12.787313 2.165708 13.989806 3.445363 9.717111 5.565694 9.587516 14.166880 1.094237 14.723190 2.176701 10.423096 8.810976 6.109495 4.571752 8.012104 7.291579 12.494321 2.491026 14.571885 4.351312 9.190585 9.355901 10.766272 6.179994 6.339527 4.860234 10.158515 9.408094 10.341032 14.891682 0.000000 5.054060 10.126644 5.320588 11.878907 3.911962 12.629670 5.940999 10.493970 6.329541 12.683935 3.407914 11.933693 8.308432 7.350946 9.705413 3.450612 14.042445 2.172401 12.719852 6.954096 13.190313 8.107650 2.180481 14.718870 1.093904 14.118119 6.050582 7.196676 12.182562 13.582555 7.869931 10.373352 4.345800 14.678536 2.512419 12.356520 7.471616 7.802627 6.351401 13.879385 12.421088 13.817639 7.676588 9.126160 7.601845 2.502997 15.812396 0.000000 11.113842 5.059105 9.575382 5.321111 10.938004 3.912718 9.427388 5.945279 8.569192 6.328931 11.822935 3.407531 8.348940 8.283991 7.351125 11.580588 3.450515 13.199093 2.172906 8.540521 6.916500 9.750304 12.979213 2.180377 13.726342 1.093912 9.024448 7.619859 7.210090 6.066390 7.386406 7.872745 11.118521 4.346625 13.923178 2.511871 8.260245 7.971911 9.588762 7.778259 7.411521 6.299287 10.216667 9.851185 10.467881 13.572968 2.503151 14.810657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H23N2S2(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="-3.434215"
                                 y3="1.793843"
                                 z3="-0.155986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.951057"
                                 y3="-0.996112"
                                 z3="-0.304977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.877336"
                                 y3="-0.78671"
                                 z3="-0.003765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.686836"
                                 y3="0.896048"
                                 z3="0.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.29252"
                                 y3="-0.736863"
                                 z3="-0.095665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.487776"
                                 y3="-0.247445"
                                 z3="0.069274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.226409"
                                 y3="0.440954"
                                 z3="0.013955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.318553"
                                 y3="0.731839"
                                 z3="0.141143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.158416"
                                 y3="-2.087112"
                                 z3="0.091161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.300487"
                                 y3="2.19346"
                                 z3="0.717818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.790692"
                                 y3="0.586531"
                                 z3="-0.203811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.726246"
                                 y3="-1.394363"
                                 z3="-0.271522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.046284"
                                 y3="1.771706"
                                 z3="0.160041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.829679"
                                 y3="0.58666"
                                 z3="0.145115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.377957"
                                 y3="1.776587"
                                 z3="0.232902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.190001"
                                 y3="-1.829605"
                                 z3="-0.092874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.897753"
                                 y3="-0.333791"
                                 z3="0.135064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.162822"
                                 y3="0.860395"
                                 z3="-0.322336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.323394"
                                 y3="-2.63605"
                                 z3="-0.538894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.94178"
                                 y3="-2.542762"
                                 z3="1.54796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.684534"
                                 y3="3.066507"
                                 z3="-0.493663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.699355"
                                 y3="3.143406"
                                 z3="0.111701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.569823"
                                 y3="-1.562364"
                                 z3="-0.210564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.50595"
                                 y3="-1.577995"
                                 z3="-0.132235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.056008"
                                 y3="-0.235219"
                                 z3="-0.326523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.733103"
                                 y3="-2.719479"
                                 z3="-0.463843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.754138"
                                 y3="-2.828285"
                                 z3="-0.46699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.200965"
                                 y3="-1.994503"
                                 z3="-0.448023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.594693"
                                 y3="2.717503"
                                 z3="1.383226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.187361"
                                 y3="1.959162"
                                 z3="1.330385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.29979"
                                 y3="-0.35637"
                                 z3="0.301521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.821141"
                                 y3="2.771741"
                                 z3="0.341175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.839916"
                                 y3="-2.860682"
                                 z3="0.005249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.514083"
                                 y3="0.536103"
                                 z3="0.377528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.53431"
                                 y3="1.885537"
                                 z3="-0.407629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.725115"
                                 y3="-3.513566"
                                 z3="-0.800177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.326188"
                                 y3="-1.821461"
                                 z3="2.112399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.424439"
                                 y3="-3.518009"
                                 z3="1.559356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.903049"
                                 y3="-2.660152"
                                 z3="2.07689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.137069"
                                 y3="4.010121"
                                 z3="-0.142205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.80379"
                                 y3="3.316512"
                                 z3="-1.110014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.418498"
                                 y3="2.555896"
                                 z3="-1.140296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.238263"
                                 y3="3.298022"
                                 z3="-0.84303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.047421"
                                 y3="3.948632"
                                 z3="0.197113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.432703"
                                 y3="3.279105"
                                 z3="0.928522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.276679"
                                 y3="-2.39767"
                                 z3="-0.208892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.596175"
                                 y3="-1.659265"
                                 z3="-0.085776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.131069"
                                 y3="-0.054188"
                                 z3="-0.416512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.228419"
                                 y3="-3.673226"
                                 z3="-0.667984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.3787999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4115612 0.0783105 0.0671440</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= 22155 NPrTT= 110359 LenC2= 17522 LenP2D= 52139.</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= 322 RedAO= T EigKep= 6.99D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 297 298 298 298 299 MxSgAt= 49 MxSgA2= 49.</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">-1755.55314245956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.46039018458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092752274986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.94233909198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.481948907402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.98739711221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045058020232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.09773293831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110335826103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10446648313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006733544816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10535944887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000892965744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10557068887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211239996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10561113348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040444608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10561754635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006412874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566377496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046228604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566366055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566390922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566441764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566449300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566449925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566449967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566449965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.10566449976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-1756.10566450</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">1.749021909727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.025905631828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.055772954376e+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=1369365718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      334740 IEndB=      334740 NGot=  4160749568 MDV=  2808232823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2808232823 LenY=  2808128698</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=  52003 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 4160748752 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=1369045596.</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= 52003 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 4.18D+03 6.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 6.62D+02 4.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.53D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.03D-03 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.00D-07 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.15D-11 3.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.60D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 706 with 150 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 392.37 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">732.853 -12.041 311.312 9.173 10.083 132.949</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1533.029 -12.950 665.866 40.451 40.315 215.771</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">PT4833.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T13:08:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.24375 -88.24048 -14.18828 -14.18773 -10.10930 -10.10928 -10.07428 -10.07224 -10.06068 -10.06007 -10.05931 -10.05554 -10.05463 -10.02571 -10.02462 -10.02440 -10.02364 -10.02255 -10.02223 -10.01641 -10.01486 -10.01430 -10.01226 -10.00078 -9.99884 -9.99796 -7.84529 -7.84184 -5.86767 -5.86422 -5.86312 -5.85949 -5.85553 -5.85220 -1.03977 -1.03891 -0.90274 -0.90068 -0.88763 -0.87420 -0.85583 -0.82194 -0.81129 -0.80664 -0.79869 -0.78297 -0.77925 -0.75293 -0.74629 -0.70442 -0.70350 -0.69553 -0.67782 -0.66067 -0.65744 -0.64246 -0.62887 -0.59955 -0.58323 -0.58164 -0.58062 -0.57340 -0.55073 -0.53729 -0.52796 -0.52609 -0.52189 -0.51996 -0.51408 -0.51228 -0.50500 -0.49654 -0.49490 -0.49182 -0.48481 -0.47432 -0.46561 -0.46257 -0.45822 -0.45418 -0.44751 -0.44095 -0.43574 -0.43302 -0.43140 -0.42845 -0.42777 -0.42724 -0.42097 -0.41874 -0.41407 -0.41065 -0.38628 -0.38294 -0.37797 -0.35295 -0.32663 -0.32581 -0.32298 -0.28150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.21464 -0.15325 -0.14847 -0.14581 -0.13911 -0.13610 -0.12833 -0.12193 -0.09525 -0.07517 -0.06695 -0.03561 -0.02482 -0.01558 -0.01358 -0.01205 -0.00909 0.00075 0.00307 0.00429 0.00625 0.00840 0.01335 0.01885 0.02486 0.03406 0.03469 0.03868 0.04388 0.04556 0.04830 0.05060 0.05440 0.05847 0.06165 0.06739 0.07356 0.07608 0.08400 0.08471 0.09082 0.09842 0.10600 0.11157 0.11873 0.12339 0.12928 0.13314 0.13714 0.14020 0.14139 0.14355 0.15035 0.15523 0.15844 0.16338 0.16786 0.17072 0.17508 0.18073 0.18341 0.18670 0.19008 0.19269 0.20118 0.21388 0.21930 0.22277 0.22950 0.23501 0.23675 0.23919 0.24530 0.24758 0.25159 0.25352 0.25719 0.25935 0.26327 0.26575 0.26902 0.27053 0.27348 0.27941 0.28273 0.29005 0.29143 0.29638 0.29903 0.30396 0.30821 0.31179 0.31267 0.31408 0.31992 0.32541 0.33332 0.33704 0.33904 0.35736 0.35977 0.37079 0.37628 0.38454 0.38837 0.39234 0.40802 0.40850 0.41124 0.41481 0.43349 0.44150 0.45110 0.46074 0.47919 0.49640 0.49978 0.50628 0.50774 0.50863 0.51258 0.51800 0.52459 0.53048 0.55418 0.55850 0.57327 0.58388 0.58720 0.59083 0.60506 0.61328 0.63327 0.63978 0.70416 0.72917 0.75768 0.76123 0.76940 0.79413 0.79959 0.80786 0.81860 0.82617 0.83510 0.84617 0.85210 0.85587 0.86738 0.88381 0.88903 0.90266 0.90626 0.91562 0.92156 0.93442 0.95043 0.95354 0.96178 0.97385 0.97965 0.98734 0.99462 0.99991 1.00351 1.00776 1.02045 1.02864 1.04575 1.05434 1.05626 1.07659 1.08159 1.09931 1.10079 1.12931 1.13323 1.18435 1.18541 1.20650 1.21524 1.24881 1.29433 1.31109 1.36453 1.36630 1.45736 1.47325 4.98268 4.98860 5.03542 5.04251 5.19613 5.22534 7.41766 7.48295 22.16809 22.19918 22.25923 22.40274 22.40959 22.41406 22.43196 22.43635 22.46106 22.46454 22.49510 22.51270 22.51467 22.52571 22.54107 22.54584 22.56653 22.56962 22.61894 22.66461 22.66820 22.67763 31.41065 31.41594 191.69604 191.77263</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S 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 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="49">0.258603 0.211954 -0.209902 -0.206368 0.611312 0.605722 -0.063790 -0.008121 -0.399850 -0.402532 -0.340621 -0.337121 0.446284 -0.267553 -0.347168 -0.341819 -0.338960 -0.274130 -0.274708 -0.647223 -0.648062 -0.807944 -0.214413 -0.214425 -0.229922 -0.230858 0.245534 0.242823 0.247071 0.247232 0.221211 0.232824 0.252950 0.256488 0.262523 0.258480 0.237690 0.241338 0.243412 0.246218 0.236037 0.243042 0.252713 0.238866 0.251064 0.251370 0.252187 0.255541 0.255003</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.258603 0.211954 -0.209902 -0.206368 0.611312 0.605722 -0.063790 -0.008121 0.088507 0.091771 -0.340621 -0.337121 0.446284 -0.046342 -0.114344 -0.088869 -0.082473 -0.011608 -0.016228 0.075218 0.077234 -0.065300 0.036957 0.037761 0.025618 0.024144</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">5.97675560e-01 -7.55735999e-02 2.34964711e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.32853341e+02 -1.20413460e+01 3.11312463e+02 9.17334992e+00 1.00825923e+01 1.32949160e+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">-8.0871 -2.4915 -1.7385 -0.0010 0.0008 0.0012 8.3165 18.3476 38.4593</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">7.9195 18.1960 38.4386 54.5773 57.2403 66.0310 73.2367 84.8509 91.3213 123.0905 151.7812 159.0818 177.2174 188.8893 203.9119 212.0830 224.4783 236.5677 256.3709 276.9610 285.7995 307.7566 322.2305 353.9176 390.7071 401.1433 410.8239 414.2168 433.3791 437.1953 449.9118 492.0921 496.3205 518.5354 523.3737 528.1579 531.7194 551.1776 588.5535 598.4307 607.3360 623.6657 663.0057 684.5738 688.9630 698.1202 721.2569 724.0349 760.2277 760.8803 766.8647 773.0049 798.5833 805.6626 811.5940 829.6231 853.3091 856.0051 906.7012 930.9628 945.6395 947.4503 947.7559 993.1248 993.7260 1017.3034 1025.0449 1025.5032 1028.4080 1032.4082 1033.6669 1051.2934 1053.4145 1087.2234 1088.0874 1134.8847 1136.3182 1140.0029 1141.5133 1182.3458 1182.8194 1210.5209 1225.1451 1254.4755 1268.8708 1275.9790 1287.3831 1303.8876 1311.1364 1337.7730 1342.8770 1344.8582 1354.2731 1392.9353 1398.4832 1399.2189 1399.9310 1400.4840 1402.9635 1433.5661 1449.8645 1452.2357 1456.4260 1456.8141 1468.2405 1469.3486 1470.6231 1481.9390 1483.4753 1485.4783 1511.2123 1512.4329 1549.8420 1571.2859 1593.0412 1594.9453 1598.0627 1598.9792 2976.6046 2998.5289 2999.2029 3036.8338 3037.9455 3053.2348 3080.6307 3082.2155 3099.2071 3100.3393 3101.5836 3106.4924 3107.2505 3143.7134 3152.9760 3153.0479 3155.7070 3161.2910 3161.8283 3171.4715 3171.8365 3184.9604 3185.0156</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">4.4784 4.8771 5.1946 3.3953 4.6880 4.1086 3.0674 3.6588 3.6161 5.6385 5.2364 4.3266 4.8590 4.4426 1.0724 1.1174 2.6638 1.2255 4.2737 3.7071 4.2368 3.1055 3.3191 3.7492 4.4593 4.4070 4.2355 4.9255 3.3883 3.5097 5.2993 7.9816 7.6730 4.2317 3.6508 4.1327 4.2738 2.4500 4.9422 4.5393 4.5783 5.5448 4.5437 6.0177 5.6164 5.5610 3.3310 3.3759 1.3770 1.3726 2.5229 1.6016 1.4047 1.5574 1.5463 2.0930 1.3637 1.3575 3.1607 2.6503 1.3830 1.5053 2.4018 1.3358 1.3360 1.9753 2.7554 2.9133 4.0490 3.1827 1.6226 2.5937 3.0068 1.9436 1.9451 1.8610 1.8532 1.4842 1.4900 1.0923 1.0895 2.5731 1.9944 1.7924 1.7724 1.4281 1.9161 2.6815 2.1839 1.5336 1.3181 1.5323 1.5603 2.1104 1.2722 1.7996 2.1161 2.9351 1.9772 2.5557 2.4577 2.3217 2.6656 2.5053 1.0487 1.0511 1.0583 1.1044 1.1619 1.0976 1.0882 1.1123 4.0874 5.7284 6.8173 6.8196 6.9010 7.1151 1.0394 1.0362 1.0362 1.0613 1.0611 1.0968 1.1024 1.1022 1.0974 1.0997 1.0998 1.1028 1.1028 1.0861 1.0868 1.0868 1.0854 1.0903 1.0903 1.0957 1.0956 1.1008 1.1008</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0002 0.0010 0.0045 0.0060 0.0090 0.0106 0.0097 0.0155 0.0178 0.0503 0.0711 0.0645 0.0899 0.0934 0.0263 0.0296 0.0791 0.0404 0.1655 0.1675 0.2039 0.1733 0.2031 0.2767 0.4011 0.4178 0.4212 0.4979 0.3749 0.3953 0.6320 1.1388 1.1136 0.6704 0.5892 0.6792 0.7119 0.4385 1.0087 0.9578 0.9950 1.2707 1.1768 1.6616 1.5707 1.5969 1.0210 1.0427 0.4689 0.4682 0.8741 0.5639 0.5278 0.5956 0.6001 0.8487 0.5850 0.5861 1.5310 1.3534 0.7286 0.7961 1.2711 0.7763 0.7773 1.2044 1.7058 1.8051 2.5231 1.9987 1.0214 1.6889 1.9659 1.3536 1.3568 1.4122 1.4098 1.1365 1.1439 0.8996 0.8981 2.2215 1.7638 1.6619 1.6813 1.3699 1.8710 2.6860 2.2120 1.6170 1.4004 1.6329 1.6860 2.4125 1.4659 2.0759 2.4434 3.3918 2.2929 3.0945 3.0440 2.8849 3.3314 3.1327 1.3320 1.3370 1.3485 1.4290 1.5066 1.4271 1.4642 1.4990 5.7845 8.3329 10.1933 10.2212 10.3836 10.7181 5.4260 5.4892 5.4916 5.7669 5.7698 6.0239 6.1639 6.1692 6.2103 6.2277 6.2332 6.2702 6.2735 6.3243 6.3655 6.3660 6.3682 6.4200 6.4219 6.4931 6.4943 6.5792 6.5795</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.3787999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,9,10,23,24,25,26,16,17,18,19,14,15,13,5,6,11,12,7,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV: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/rA:49SSNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s3;s4;s1s5;s2s6;;s7s13;s8s13;s5;s6;s11;s12;s9;s10;s13;s16;s17;s18s23;s19s24;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
