<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.79713"
                        y3="0.76971"
                        z3="0.16216"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.40897"
                        y3="0.10257"
                        z3="1.01815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.25575"
                        y3="1.30078"
                        z3="0.35378"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.03168"
                        y3="2.98977"
                        z3="-1.02426"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.61186"
                        y3="2.66828"
                        z3="-1.06888"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.63431"
                        y3="-0.99332"
                        z3="1.62677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.93341"
                        y3="1.12931"
                        z3="0.19508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.39854"
                        y3="-2.14039"
                        z3="0.66932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.11822"
                        y3="1.88503"
                        z3="-0.21381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68553"
                        y3="1.58883"
                        z3="-0.27744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.81143"
                        y3="0.24309"
                        z3="1.06709"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.46654"
                        y3="-2.72076"
                        z3="-0.0298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.10172"
                        y3="-2.64837"
                        z3="0.50962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11681"
                        y3="1.75797"
                        z3="-0.61947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36932"
                        y3="1.03487"
                        z3="-0.25623"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.23557"
                        y3="-3.80132"
                        z3="-0.88522"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.12248"
                        y3="-3.73246"
                        z3="-0.34415"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.78914"
                        y3="3.32471"
                        z3="-1.41298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.94222"
                        y3="-4.3101"
                        z3="-1.04242"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.07363"
                        y3="1.38295"
                        z3="0.9079"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.85162"
                        y3="0.00256"
                        z3="-1.07752"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2493"
                        y3="0.70625"
                        z3="1.24235"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.0279"
                        y3="-0.66984"
                        z3="-0.73706"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.72856"
                        y3="-0.31988"
                        z3="0.42176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.66707"
                        y3="-0.5841"
                        z3="2.01411"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.18468"
                        y3="-1.36755"
                        z3="2.52553"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4480"
                        y3="-0.42376"
                        z3="1.63798"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.47641"
                        y3="-2.3292"
                        z3="0.07994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.73762"
                        y3="-2.19965"
                        z3="1.04049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.94936"
                        y3="1.82544"
                        z3="-1.71478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08699"
                        y3="2.80341"
                        z3="-0.25005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.06621"
                        y3="-4.24613"
                        z3="-1.43218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.13163"
                        y3="-4.12356"
                        z3="-0.46772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.67012"
                        y3="4.20387"
                        z3="-2.06715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.76491"
                        y3="-5.1521"
                        z3="-1.70957"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70493"
                        y3="2.18047"
                        z3="1.55161"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30901"
                        y3="-0.27552"
                        z3="-1.98038"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.79399"
                        y3="0.98048"
                        z3="2.14475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.40033"
                        y3="-1.4679"
                        z3="-1.37776"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.64581"
                        y3="-0.84402"
                        z3="0.6836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C19H16N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-9963.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=000231022.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">10 14 6 7 11 9 11 9 18 10 18 8 25 26 9 10 12 13 27 16 28 17 29 15 30 31 20 21 19 32 19 33 34 35 22 36 23 37 24 38 24 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.75 1.8246 1.4736 1.3992 1.4103 1.3991 1.3509 1.3729 1.3443 1.3405 1.3912 1.5126 1.1194 1.1184 1.4636 1.4112 1.4022 1.4019 1.0844 1.3974 1.0887 1.398 1.0898 1.4912 1.1101 1.1092 1.4044 1.4046 1.3987 1.0895 1.3982 1.0893 1.1023 1.0888 1.3971 1.0892 1.397 1.0895 1.3986 1.0891 1.3987 1.0891 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 6 6 7 9 9 10 2 2 2 8 8 25 2 2 9 6 6 12 3 3 4 1 1 5 2 2 3 8 8 16 8 8 17 1 1 1 15 15 30 14 14 20 12 12 19 13 13 19 4 4 5 16 16 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">14 7 11 11 11 18 18 8 25 26 25 26 26 9 10 10 12 13 13 4 7 7 5 7 7 3 27 27 16 28 28 17 29 29 15 30 31 30 31 31 20 21 21 19 32 32 19 33 33 5 34 34 17 35 35 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">104.5755 127.5894 125.6283 106.5752 105.8869 115.4327 118.6518 112.6105 108.9828 108.7878 111.1963 109.3681 105.6332 105.5511 137.4268 117.0101 120.7128 119.4108 119.8544 128.8119 109.2218 121.9649 118.5971 120.8402 120.5619 112.7533 122.7361 124.4993 119.9583 120.4911 119.5475 119.9273 120.5157 119.5552 103.9167 110.2728 110.3879 113.3613 113.485 105.5027 120.1957 120.1584 119.6458 120.1934 119.8024 120.0041 120.2154 119.7522 120.0318 126.3777 118.0425 115.5797 119.8507 120.05 120.099 120.0251 120.1051 119.8698 120.0245 120.0762 119.8993 120.2166 119.8165 119.9669 120.2177 119.8186 119.9636 119.8701 120.063 120.0668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">14 14 10 10 10 7 7 7 11 11 11 6 6 11 11 6 6 7 7 11 11 9 9 18 18 9 9 18 18 10 10 2 2 25 25 26 26 2 2 10 10 2 2 9 9 6 6 13 13 6 6 12 12 8 8 28 28 8 8 29 29 1 1 30 30 31 31 14 14 21 21 14 14 20 20 12 12 32 32 13 13 33 33 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">10 10 14 14 14 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 11 11 9 9 18 18 10 10 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 7 15 30 31 8 25 26 8 25 26 9 10 9 10 3 27 3 27 4 7 2 27 3 7 5 34 1 7 4 34 12 13 12 13 12 13 3 4 3 4 1 5 1 5 16 28 16 28 17 29 17 29 19 32 19 32 19 33 19 33 20 21 20 21 20 21 22 36 22 36 23 37 23 37 17 35 17 35 16 35 16 35 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-1.9352 177.747 179.0412 57.2368 -58.9473 81.8756 -42.0045 -156.7152 -92.1815 143.9384 29.2278 -175.8665 5.5068 -0.9039 -179.5306 176.251 -4.9219 1.1615 179.9887 179.8403 0.2696 -0.8824 -179.6853 -179.5502 -0.028 0.2889 -179.843 179.6469 -0.0362 -0.2661 179.863 51.4257 -130.2807 174.0715 -7.6349 -69.6527 108.6409 0.4154 -179.1903 179.3726 -0.233 -0.8997 178.7762 -179.4148 0.2612 178.4125 -2.2371 0.1264 179.4768 -178.2206 2.2669 0.0879 -179.4245 -0.2663 179.5999 -179.6228 0.2433 -0.1635 -179.8723 179.3537 -0.3551 91.4281 -88.6301 -148.8446 31.0972 -28.505 151.4368 179.775 -0.2236 -0.1671 179.8343 -179.7724 0.2677 0.1697 -179.7902 0.191 179.9986 -179.6748 0.1327 0.0244 -179.7831 179.7323 -0.0751 0.0672 -179.8629 -179.9342 0.1357 -0.0724 179.8305 179.8876 -0.2095 0.031 -179.8739 179.961 0.056 -0.0284 179.8765 -179.9311 -0.0262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 83172 LenC2= 13979 LenP2D= 43256.</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= 280 RedAO= T EigKep= 8.87D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 22 out of a maximum of 222</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="114">0.00051 0.00116 0.00386 0.00664 0.01124 0.01323 0.01454 0.01566 0.01640 0.01704 0.01835 0.01949 0.02043 0.02059 0.02075 0.02089 0.02098 0.02103 0.02106 0.02107 0.02109 0.02112 0.02115 0.02116 0.02118 0.02120 0.02126 0.02146 0.02169 0.02764 0.03835 0.05168 0.05282 0.05795 0.05840 0.06366 0.06554 0.10273 0.10709 0.13815 0.14284 0.15353 0.15902 0.15941 0.15997 0.15997 0.16000 0.16001 0.16005 0.16008 0.16018 0.16031 0.16095 0.17152 0.20322 0.21587 0.21984 0.22007 0.22024 0.22092 0.22990 0.23289 0.23462 0.23709 0.24392 0.24774 0.24998 0.25503 0.26005 0.26406 0.27646 0.30017 0.31615 0.31769 0.31920 0.32592 0.32704 0.33103 0.33318 0.33588 0.34859 0.34873 0.34880 0.34897 0.34910 0.34916 0.34932 0.34950 0.34986 0.35139 0.35316 0.35682 0.36564 0.41435 0.41587 0.41686 0.41849 0.42435 0.42976 0.43990 0.45130 0.45494 0.45556 0.45682 0.45850 0.45933 0.46083 0.46266 0.46881 0.48527 0.51603 0.53518 0.55390 0.56891</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.58409614D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190307 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000108 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">3.44608 3.63594 2.78961 2.64992 2.64916 2.65651 2.53721 2.58589 2.56155 2.56742 2.60317 2.89106 2.08685 2.09258 2.72848 2.68015 2.67626 2.67576 2.05837 2.67003 2.07170 2.66881 2.07291 2.85003 2.07838 2.07842 2.68164 2.68292 2.67210 2.07046 2.67176 2.07027 2.06661 2.07033 2.66988 2.07249 2.66835 2.07224 2.67258 2.07056 2.67390 2.07058 2.07069 1.74884 2.25058 2.18370 1.84689 1.81872 1.98462 2.07575 1.99701 1.90152 1.85425 1.92298 1.91720 1.86534 1.84019 2.38189 2.06039 2.12246 2.07860 2.08133 2.20784 1.92514 2.15017 2.07835 2.13490 2.06990 1.99384 2.11626 2.17308 2.09915 2.09673 2.08724 2.10337 2.09012 2.08961 1.89859 1.84036 1.85352 1.98394 1.97915 1.89862 2.10479 2.10416 2.07422 2.09900 2.08926 2.09492 2.09548 2.09130 2.09634 2.22519 2.04057 2.01741 2.08796 2.09719 2.09800 2.10555 2.08490 2.09272 2.10516 2.08367 2.09436 2.09588 2.09215 2.09514 2.09637 2.09191 2.09490 2.08919 2.09709 2.09691 -0.01081 3.12171 3.05260 0.91858 -1.09462 1.35381 -0.80708 -2.81099 -1.70969 2.41261 0.40870 -3.07756 0.10770 -0.00235 -3.10027 3.08168 -0.06479 0.00319 3.13991 3.13410 0.00087 -0.00251 -3.13904 -3.12560 0.00663 0.01223 -3.13530 3.12396 -0.00891 -0.01134 3.13613 0.59376 -2.59123 2.74311 -0.44188 -1.48963 1.60856 0.00098 -3.13258 3.10850 -0.02507 -0.01334 3.11923 -3.10723 0.02534 3.09162 -0.06248 -0.00650 3.12257 -3.08729 0.06836 0.01194 -3.11559 -0.00308 3.13553 -3.13222 0.00639 -0.00780 -3.13704 3.11974 -0.00951 1.64833 -1.49878 -2.59033 0.54574 -0.40971 2.72637 3.13166 -0.00607 -0.00451 3.14094 -3.13173 0.01053 0.00444 -3.13649 0.00729 3.14054 -3.13131 0.00194 -0.00188 -3.13513 3.12733 -0.00592 0.00237 -3.13577 3.14008 0.00194 -0.00223 3.13596 3.13869 -0.00630 -0.00008 -3.13833 3.13806 -0.00019 0.00001 3.13826 -3.13817 0.00008</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="212">3.44619 3.63590 2.78951 2.64998 2.64918 2.65657 2.53723 2.58593 2.56160 2.56739 2.60319 2.89110 2.08688 2.09259 2.72845 2.68006 2.67619 2.67577 2.05836 2.67002 2.07166 2.66876 2.07291 2.84996 2.07837 2.07843 2.68163 2.68288 2.67204 2.07044 2.67175 2.07026 2.06663 2.07031 2.66983 2.07247 2.66834 2.07222 2.67256 2.07054 2.67384 2.07057 2.07067 1.74884 2.25053 2.18382 1.84684 1.81866 1.98459 2.07571 1.99700 1.90150 1.85436 1.92298 1.91715 1.86531 1.84021 2.38182 2.06045 2.12257 2.07847 2.08134 2.20785 1.92516 2.15014 2.07828 2.13495 2.06993 1.99389 2.11624 2.17305 2.09913 2.09674 2.08725 2.10337 2.09012 2.08961 1.89856 1.84042 1.85344 1.98387 1.97920 1.89867 2.10485 2.10410 2.07422 2.09902 2.08925 2.09491 2.09548 2.09132 2.09633 2.22522 2.04051 2.01744 2.08796 2.09720 2.09799 2.10553 2.08492 2.09273 2.10516 2.08367 2.09435 2.09590 2.09216 2.09512 2.09636 2.09192 2.09491 2.08920 2.09707 2.09692 -0.01138 3.12140 3.05316 0.91920 -1.09406 1.35437 -0.80649 -2.81042 -1.70965 2.41268 0.40875 -3.07805 0.10691 -0.00238 -3.10061 3.08218 -0.06432 0.00327 3.13996 3.13420 0.00093 -0.00260 -3.13911 -3.12565 0.00661 0.01206 -3.13523 3.12420 -0.00891 -0.01114 3.13608 0.59160 -2.59348 2.74091 -0.44416 -1.49189 1.60622 0.00096 -3.13263 3.10871 -0.02488 -0.01342 3.11940 -3.10764 0.02518 3.09154 -0.06253 -0.00650 3.12262 -3.08725 0.06841 0.01190 -3.11563 -0.00305 3.13554 -3.13223 0.00635 -0.00775 -3.13698 3.11978 -0.00945 1.64651 -1.50060 -2.59214 0.54393 -0.41144 2.72463 3.13165 -0.00608 -0.00452 3.14094 -3.13171 0.01056 0.00446 -3.13646 0.00726 3.14052 -3.13131 0.00195 -0.00189 -3.13514 3.12731 -0.00595 0.00236 -3.13578 3.14007 0.00193 -0.00224 3.13597 3.13867 -0.00630 -0.00006 -3.13832 3.13807 -0.00019 0.00000 3.13826 -3.13820 0.00005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000009 0.007075 0.001903</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">-5.512194e-08</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">10 14 6 7 11 9 11 9 18 10 18 8 25 26 9 10 12 13 27 16 28 17 29 15 30 31 20 21 19 32 19 33 34 35 22 36 23 37 24 38 24 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8236 1.9241 1.4762 1.4023 1.4019 1.4058 1.3426 1.3684 1.3555 1.3586 1.3775 1.5299 1.1043 1.1073 1.4439 1.4183 1.4162 1.416 1.0892 1.4129 1.0963 1.4123 1.0969 1.5082 1.0998 1.0999 1.4191 1.4197 1.414 1.0956 1.4138 1.0955 1.0936 1.0956 1.4128 1.0967 1.412 1.0966 1.4143 1.0957 1.415 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 6 6 7 9 9 10 2 2 2 8 8 25 2 2 9 6 6 12 3 3 4 1 1 5 2 2 3 8 8 16 8 8 17 1 1 1 15 15 30 14 14 20 12 12 19 13 13 19 4 4 5 16 16 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">14 7 11 11 11 18 18 8 25 26 25 26 26 9 10 10 12 13 13 4 7 7 5 7 7 3 27 27 16 28 28 17 29 29 15 30 31 30 31 31 20 21 21 19 32 32 19 33 33 5 34 34 17 35 35 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">100.201 128.9489 125.1166 105.8189 104.2049 113.7105 118.9319 114.4205 108.9488 106.2405 110.1784 109.8473 106.8761 105.4353 136.4722 118.0514 121.6081 119.0947 119.2512 126.5001 110.3022 123.1959 119.0806 122.3206 118.5968 114.2384 121.2525 124.5084 120.2727 120.1336 119.5898 120.5144 119.755 119.7257 108.7813 105.4449 106.1987 113.6713 113.3967 108.7829 120.5958 120.5597 118.8438 120.2641 119.7056 120.0302 120.0624 119.8225 120.1113 127.4942 116.9162 115.5888 119.6315 120.1604 120.2064 120.6391 119.4563 119.9043 120.6166 119.3856 119.9978 120.0854 119.8714 120.0429 120.1132 119.8578 120.0288 119.7015 120.1543 120.1439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">14 14 10 10 10 7 7 7 11 11 11 6 6 11 11 6 6 7 7 11 11 9 9 18 18 9 9 18 18 10 10 2 2 25 25 26 26 2 2 10 10 2 2 9 9 6 6 13 13 6 6 12 12 8 8 28 28 8 8 29 29 1 1 30 30 31 31 14 14 21 21 14 14 20 20 12 12 32 32 13 13 33 33 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">10 10 14 14 14 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 11 11 9 9 18 18 10 10 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 7 15 30 31 8 25 26 8 25 26 9 10 9 10 3 27 3 27 4 7 2 27 3 7 5 34 1 7 4 34 12 13 12 13 12 13 3 4 3 4 1 5 1 5 16 28 16 28 17 29 17 29 19 32 19 32 19 33 19 33 20 21 20 21 20 21 22 36 22 36 23 37 23 37 17 35 17 35 16 35 16 35 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-0.6196 178.861 174.9011 52.631 -62.7172 77.5674 -46.242 -161.0578 -97.9579 138.2326 23.4168 -176.3315 6.1707 -0.1346 -177.6324 176.5671 -3.7123 0.1827 179.9033 179.5709 0.0496 -0.1438 -179.854 -179.0837 0.3798 0.7009 -179.6394 178.9898 -0.5102 -0.6495 179.6869 34.0199 -148.4667 157.1686 -25.318 -85.3495 92.1639 0.0563 -179.4839 178.1039 -1.4363 -0.7642 178.7188 -178.031 1.452 177.137 -3.5801 -0.3726 178.9103 -176.8885 3.9169 0.6843 -178.5102 -0.1763 179.6529 -179.4631 0.366 -0.4466 -179.7394 178.7481 -0.5446 94.4425 -85.8736 -148.4151 31.2688 -23.4744 156.2094 179.4308 -0.348 -0.2584 179.9627 -179.4348 0.6031 0.2545 -179.7076 0.4177 179.94 -179.4109 0.1114 -0.1077 -179.6297 179.183 -0.339 0.1357 -179.6667 179.9136 0.1112 -0.1279 179.6773 179.834 -0.3609 -0.0046 -179.8131 179.7975 -0.011 0.0007 179.8093 -179.8041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.79713"
                                 y3="0.769714"
                                 z3="0.162162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.408969"
                                 y3="0.102568"
                                 z3="1.018151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.255754"
                                 y3="1.300778"
                                 z3="0.35378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.031681"
                                 y3="2.989771"
                                 z3="-1.024263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.611855"
                                 y3="2.668276"
                                 z3="-1.068879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.634313"
                                 y3="-0.993321"
                                 z3="1.626771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.933412"
                                 y3="1.129313"
                                 z3="0.195075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.398543"
                                 y3="-2.14039"
                                 z3="0.66932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.118217"
                                 y3="1.885026"
                                 z3="-0.213812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.685533"
                                 y3="1.588827"
                                 z3="-0.27744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.811426"
                                 y3="0.243093"
                                 z3="1.067093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.466538"
                                 y3="-2.720757"
                                 z3="-0.029797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.101717"
                                 y3="-2.648365"
                                 z3="0.509624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.116814"
                                 y3="1.757971"
                                 z3="-0.619466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.369316"
                                 y3="1.034867"
                                 z3="-0.256229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.235567"
                                 y3="-3.801321"
                                 z3="-0.885222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.122478"
                                 y3="-3.732462"
                                 z3="-0.34415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.789141"
                                 y3="3.324709"
                                 z3="-1.412984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.942222"
                                 y3="-4.3101"
                                 z3="-1.042418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.073633"
                                 y3="1.382953"
                                 z3="0.907902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.851618"
                                 y3="0.002558"
                                 z3="-1.077517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.249301"
                                 y3="0.706246"
                                 z3="1.242353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.027896"
                                 y3="-0.669838"
                                 z3="-0.737055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.72856"
                                 y3="-0.319881"
                                 z3="0.421756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.667071"
                                 y3="-0.584104"
                                 z3="2.014113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.184685"
                                 y3="-1.367546"
                                 z3="2.525531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.447999"
                                 y3="-0.423758"
                                 z3="1.637975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.476412"
                                 y3="-2.329204"
                                 z3="0.079941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.737621"
                                 y3="-2.199655"
                                 z3="1.040493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.949355"
                                 y3="1.825436"
                                 z3="-1.714778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.086988"
                                 y3="2.803405"
                                 z3="-0.250045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.066211"
                                 y3="-4.246132"
                                 z3="-1.432181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.131626"
                                 y3="-4.12356"
                                 z3="-0.467716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.67012"
                                 y3="4.203867"
                                 z3="-2.067145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.764906"
                                 y3="-5.152102"
                                 z3="-1.709569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.704926"
                                 y3="2.180472"
                                 z3="1.551607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.309007"
                                 y3="-0.275516"
                                 z3="-1.980376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.79399"
                                 y3="0.980477"
                                 z3="2.144748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.400325"
                                 y3="-1.467901"
                                 z3="-1.377755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.645806"
                                 y3="-0.844016"
                                 z3="0.683604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2909892 0.1628704 0.1162085</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.08125 -0.05523 -0.05303 -0.05034 -0.04607 -0.04412 -0.01140 0.00441 0.05019 0.07252 0.07702 0.08197 0.08652 0.08661 0.09216 0.09444 0.10461 0.11643 0.11893 0.12187 0.12568 0.13250 0.13277 0.13329 0.14045 0.14205 0.14723 0.15198 0.15690 0.16187 0.16994 0.17771 0.18727 0.19705 0.20413 0.21297 0.21513 0.22137 0.22523 0.23082 0.23525 0.24208 0.25095 0.25746 0.25880 0.26100 0.26451 0.27216 0.28069 0.28448 0.29115 0.29248 0.29272 0.30658 0.30803 0.31084 0.31706 0.31875 0.32131 0.32615 0.32929 0.34060 0.34341 0.34712 0.35055 0.35747 0.35993 0.36544 0.36770 0.37054 0.37714 0.38083 0.38427 0.38960 0.39465 0.39901 0.40101 0.40557 0.40750 0.41532 0.41820 0.42514 0.42826 0.43147 0.44207 0.45312 0.46461 0.47021 0.47383 0.48637 0.48859 0.50139 0.50394 0.51364 0.52632 0.54854 0.55156 0.57674 0.58026 0.59832 0.60231 0.60877 0.60940 0.61445 0.62657 0.63034 0.63792 0.64090 0.64262 0.65147 0.65922 0.66815 0.67202 0.69687 0.70262 0.71565 0.72997 0.73592 0.75271 0.76707 0.77595 0.81151 0.82132 0.82756 0.85615 0.86109 0.87712 0.88588 0.90420 0.90962 0.91313 0.91734 0.93394 0.94882 0.95731 0.96656 0.96924 0.99355 1.01470 1.02370 1.03089 1.04452 1.04581 1.07452 1.09875 1.10113 1.11620 1.13422 1.15498 1.16314 1.17946 1.19338 1.21265 1.22877 1.27669 1.30181 1.30815 1.34415 1.35828 1.39287 1.43169 1.46548 1.48976 1.49766 1.51745 5.16017 5.24319 5.33770 7.49046 22.29494 22.31905 22.36278 22.44982 22.48971 22.51904 22.52203 22.54620 22.55178 22.57637 22.59634 22.61193 22.65163 22.66418 22.66903 22.67887 22.70442 22.78307 22.78701 31.47433 31.49938 31.53237 31.55503 191.76128</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">24  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>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|26  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">0.74104 1.22734 0.97782 1.00700 1.08068 0.82567 1.78934 1.80185 1.80589 0.21185 0.20984 0.20955 0.58994 0.74991 0.79738 0.26832 0.66194 0.78888 1.15923 0.83096 0.82945 0.71799 0.98168 1.02019 1.07405 0.07337 0.19112 0.28915 1.15984 0.83024 0.89281 0.76971 1.11209 0.90754 0.87983 0.26369 0.05573 0.15742 1.15976 0.83032 0.89234 0.73261 1.08427 0.95494 0.88812 0.10135 0.13610 0.17439 1.15971 0.83035 0.88078 0.74971 1.10545 0.92373 0.91229 0.17984 0.05857 0.19619 1.17427 0.81417 0.72606 0.74804 0.92134 0.83033 0.90422 0.23396 0.10137 0.14228 1.17423 0.81402 0.75477 0.29545 0.93902 0.84075 0.84359 -0.15386 0.04768 0.10592 1.17436 0.81400 0.75805 0.34156 0.92898 0.84714 0.82915 -0.25262 0.00983 0.02967 1.17435 0.81410 0.77018 0.36469 0.86146 0.86693 0.84362 0.17801 0.09993 0.13634 1.17429 0.81394 0.75040 0.62295 0.90822 0.86780 0.84106 0.06937 0.11969 0.18989 1.17444 0.81415 0.78109 0.44243 0.81127 0.88788 0.85956 0.10783 0.16182 0.18640 1.17434 0.81402 0.75227 0.53497 0.93505 0.86424 0.83565 0.18515 0.12074 0.14365 1.17437 0.81401 0.75519 0.54007 0.92731 0.86635 0.83301 0.14777 0.14355 0.20932 1.17425 0.81408 0.71921 0.85089 0.82950 0.91422 0.94269 0.07199 0.19826 0.29425 1.17435 0.81395 0.75205 0.38401 0.86248 0.85607 0.88710 -0.05726 -0.02919 -0.09170 1.17439 0.81411 0.75615 0.51542 0.93243 0.85803 0.83072 0.06832 0.10969 0.17547 1.17439 0.81411 0.75666 0.51253 0.93946 0.85753 0.82468 0.12517 0.09992 0.12444 1.17446 0.81422 0.78020 0.48421 0.83514 0.88880 0.83224 0.20568 0.18289 0.19627 1.17439 0.81414 0.75659 0.52242 0.91489 0.86971 0.83489 -0.02270 0.18488 0.19148 1.17438 0.81403 0.75422 0.53218 0.87997 0.86377 0.88085 0.09100 0.23452 0.15353 1.17437 0.81403 0.75415 0.53406 0.88392 0.84888 0.89170 0.11104 0.13532 0.22289 1.17439 0.81412 0.75657 0.50561 0.88028 0.84778 0.89270 0.09352 0.09263 0.16685 1.17439 0.81412 0.75652 0.50541 0.87695 0.86018 0.88378 0.06284 0.19613 0.09568 1.17439 0.81414 0.75615 0.52133 0.89215 0.85222 0.87507 0.17297 0.13024 0.05192 0.50415 0.23778 0.50544 0.25442 0.51230 0.21034 0.51997 0.24088 0.51729 0.23729 0.50281 0.19931 0.50398 0.20424 0.51850 0.24683 0.51873 0.24633 0.51109 0.24328 0.51866 0.24482 0.51871 0.23673 0.51823 0.23564 0.51895 0.24811 0.51904 0.24815 0.51900 0.24559</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5248 -4.6454 2.1414</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.7516 -146.9618 -139.2768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.6895 4.9609 5.9923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7549 0.0350 7.7199 -16.6895 4.9609 5.9923</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-128.2552 -35.7498 17.2662 -32.4816 -123.4473 51.8307 6.6122 -5.1014 -22.9789 -6.9595</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7955.5890 -4047.4014 -813.4670 -183.3840 -37.1797 -12.3561 211.2465 32.8503 59.9340 -2106.7849 -1343.9186 -782.9138 124.7878 -26.4315 -7.6054</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.775272"
                                 y3="0.632342"
                                 z3="0.360698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.575802"
                                 y3="0.0860"
                                 z3="1.017187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.350206"
                                 y3="1.374175"
                                 z3="0.306247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.025046"
                                 y3="3.010762"
                                 z3="-0.998608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.605778"
                                 y3="2.619372"
                                 z3="-0.952355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.895993"
                                 y3="-1.055976"
                                 z3="1.659763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.028223"
                                 y3="1.106808"
                                 z3="0.226942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.550785"
                                 y3="-2.203354"
                                 z3="0.7085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.152639"
                                 y3="1.901678"
                                 z3="-0.207312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.729036"
                                 y3="1.518808"
                                 z3="-0.165328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.960433"
                                 y3="0.305193"
                                 z3="1.019005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.384905"
                                 y3="-2.536108"
                                 z3="-0.386572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.39626"
                                 y3="-2.983286"
                                 z3="0.960883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.122766"
                                 y3="1.721724"
                                 z3="-0.475668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469458"
                                 y3="1.077002"
                                 z3="-0.262773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.070835"
                                 y3="-3.639162"
                                 z3="-1.211778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.085068"
                                 y3="-4.089956"
                                 z3="0.140538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.742791"
                                 y3="3.2989"
                                 z3="-1.330592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.923096"
                                 y3="-4.422045"
                                 z3="-0.94866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.291879"
                                 y3="1.465028"
                                 z3="0.826633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.939265"
                                 y3="0.075785"
                                 z3="-1.153001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.558707"
                                 y3="0.870178"
                                 z3="1.020051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.204979"
                                 y3="-0.520185"
                                 z3="-0.961642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.018823"
                                 y3="-0.12446"
                                 z3="0.126102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.983746"
                                 y3="-0.692297"
                                 z3="2.164788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.579762"
                                 y3="-1.417428"
                                 z3="2.452242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.635795"
                                 y3="-0.351341"
                                 z3="1.566087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.272601"
                                 y3="-1.931346"
                                 z3="-0.605936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.268825"
                                 y3="-2.718193"
                                 z3="1.791942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8286"
                                 y3="1.791017"
                                 z3="-1.533161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.038639"
                                 y3="2.71858"
                                 z3="-0.018634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.719503"
                                 y3="-3.884824"
                                 z3="-2.059897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.813411"
                                 y3="-4.683042"
                                 z3="0.343504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.580801"
                                 y3="4.172781"
                                 z3="-1.967821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.680635"
                                 y3="-5.27639"
                                 z3="-1.590211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.938616"
                                 y3="2.237069"
                                 z3="1.520853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.308946"
                                 y3="-0.234273"
                                 z3="-1.995052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.185714"
                                 y3="1.183219"
                                 z3="1.862313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.557498"
                                 y3="-1.287978"
                                 z3="-1.659349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.002441"
                                 y3="-0.584377"
                                 z3="0.273277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.458202 0.000000 5.179170 2.305068 0.000000 4.684764 3.580430 2.477319 0.000000 2.753125 3.765377 4.141899 2.451159 0.000000 3.416671 1.476196 3.709556 4.987991 4.689989 0.000000 2.846505 1.402277 2.338671 2.473999 2.387873 2.597710 0.000000 3.684111 2.527269 4.560404 5.681080 5.187501 1.529884 3.378908 0.000000 4.166813 2.264691 1.405763 1.368392 2.748940 3.716564 1.443851 4.500660 0.000000 1.823586 2.619508 3.654610 2.862157 1.358619 3.364856 1.418275 3.910670 2.454018 0.000000 4.792420 1.401874 1.342636 3.502259 4.527183 2.554460 2.236825 3.492223 2.169136 3.649305 0.000000 4.536981 2.980340 4.430882 5.617128 5.483099 2.572414 3.711396 1.416215 4.507271 4.385566 3.539904 0.000000 3.847788 3.764850 5.920279 6.832184 5.924032 2.540110 4.464398 1.415952 5.729327 4.652735 4.849824 2.443422 0.000000 1.924058 5.194299 6.529283 5.332453 2.911693 5.331613 4.254702 5.504858 5.285290 2.875806 6.422298 6.201303 5.526870 0.000000 2.800907 6.258239 7.845970 6.816118 4.411574 6.085540 5.519529 6.075109 6.673480 4.222800 7.579045 6.880658 5.738210 1.508168 0.000000 5.368310 4.370367 5.712572 6.721418 6.432958 3.866416 4.959432 2.453460 5.734123 5.431404 4.909675 1.412917 2.820431 6.845966 7.337416 0.000000 4.805075 4.940736 6.933656 7.769255 6.817671 3.846105 5.548844 2.455641 6.740228 5.653891 5.925157 2.825162 1.412276 6.247388 6.284486 2.444432 0.000000 4.038766 4.065550 3.630760 1.355513 1.377541 5.284944 2.704190 5.871078 2.280714 2.356749 4.404636 5.945653 6.821280 4.261561 5.765814 6.946829 7.714107 0.000000 5.490510 5.188301 6.849529 7.724462 7.048565 4.368160 5.759476 2.839501 6.746105 5.995416 5.953478 2.451447 2.448252 6.873637 7.071386 1.414016 1.413835 7.773722 0.000000 3.643760 7.007359 8.658215 7.697934 5.337074 6.733448 6.358588 6.899834 7.528649 5.118248 8.335639 7.877842 6.464068 2.543016 1.419065 8.407854 7.105367 6.665879 8.062584 0.000000 3.551322 6.867016 8.516486 7.559071 5.212246 6.575922 6.211132 6.228989 7.383990 4.985062 8.196063 6.885094 5.711672 2.543140 1.419739 7.065804 5.934803 6.534965 6.626823 2.444030 0.000000 4.834518 8.172220 9.947365 9.074023 6.704546 7.726049 7.631940 7.751679 8.857650 6.431295 9.535891 8.756845 7.093259 3.842915 2.460360 9.139208 7.564962 8.045873 8.596349 1.412838 2.824147 0.000000 4.764369 8.051322 9.823324 8.955572 6.604681 7.588322 7.508598 7.159803 8.734084 6.324883 9.413234 7.874071 6.413802 3.842182 2.459971 7.920105 6.476315 7.936815 7.264846 2.823606 1.412031 2.446495 0.000000 5.303076 8.643258 10.478316 9.637746 7.251001 8.115672 8.141322 7.871464 9.398517 6.951177 10.028331 8.757940 7.072696 4.353135 2.844994 8.921077 7.278931 8.607206 8.234961 2.449398 2.449646 1.414269 1.414965 0.000000 2.846674 2.111250 4.365493 5.280779 4.563616 1.104312 2.843054 2.173845 4.130334 3.222313 3.341926 3.445623 2.653895 4.738134 5.371638 4.611613 4.055773 5.359428 4.858833 5.854650 5.986126 6.823155 6.935741 7.315371 0.000000 4.453354 2.078387 3.941169 5.631652 5.637698 1.107344 3.409974 2.171891 4.291606 4.347222 2.632079 3.057495 3.073068 6.367158 7.084247 4.315107 4.325492 6.103613 4.830984 7.626966 7.597708 8.574322 8.547622 9.001020 1.776433 0.000000 5.630297 2.176265 2.155497 4.525032 5.604349 2.830513 3.273980 3.699013 3.228126 4.664550 1.089243 3.694941 5.026636 7.358295 8.430897 5.010521 6.059583 5.484932 6.056296 9.140534 9.005972 10.281933 10.161632 10.753879 3.716471 2.479734 0.000000 4.887959 2.681370 3.594410 4.963860 5.285923 2.791902 3.387115 2.183204 3.855563 4.308993 2.848798 1.096294 3.440179 6.517044 7.390756 2.174378 3.921375 5.497355 3.441107 8.414806 7.505921 9.406613 8.601585 9.493749 3.801448 3.177513 3.012043 0.000000 3.678455 4.068863 6.347457 7.173401 6.065122 2.732558 4.728244 2.179423 6.086596 4.772715 5.255940 3.438221 1.096938 5.319024 5.373027 3.917209 2.175801 7.071225 3.440158 5.883547 5.472763 6.438562 6.064577 6.524182 2.410851 3.200380 5.450532 4.348637 0.000000 2.457383 5.367506 6.460249 5.033031 2.636229 5.672100 4.294320 5.692125 5.155857 2.913171 6.498779 6.147544 5.827884 1.099831 2.194566 6.692961 6.406968 3.881955 6.820236 3.426754 2.746170 4.613083 4.131371 4.896956 5.267918 6.753607 7.482209 6.382631 5.815685 0.000000 2.468275 5.412622 6.536843 5.165910 2.806175 5.704876 4.381493 6.134992 5.258545 3.020099 6.549045 6.878580 6.276900 1.099854 2.191261 7.663698 7.133837 4.044406 7.786229 2.713477 3.447250 4.109298 4.626507 4.893433 5.053338 6.673936 7.515573 7.083503 5.997411 1.788374 0.000000 6.203025 5.025589 5.992904 6.983466 6.928135 4.745147 5.533886 3.443438 6.091247 6.062227 5.345632 2.175088 3.916036 7.575667 8.133426 1.095639 3.438640 7.286408 2.179572 9.279680 7.800517 10.031195 8.678962 9.761007 5.572526 5.144606 5.413450 2.497197 5.012763 7.292316 8.391163 0.000000 5.315548 5.889344 7.959535 8.702278 7.551066 4.714766 6.450646 3.445504 7.706587 6.411006 6.937461 3.920659 2.175691 6.588359 6.371833 3.439108 1.095541 8.546821 2.180198 7.080390 5.887012 7.335788 6.190206 6.922733 4.740558 5.159907 7.067686 5.016847 2.501036 6.816591 7.511081 4.346834 0.000000 4.848483 5.157720 4.546777 2.091771 2.096407 6.371704 3.797020 6.915106 3.275358 3.319346 5.435257 6.939461 7.822388 4.685148 6.164103 7.863727 8.657668 1.093605 8.679995 7.044805 6.922459 8.414698 8.311627 8.978033 6.411233 7.196201 6.503013 6.478988 8.064891 4.181596 4.360548 8.138189 9.460448 0.000000 6.390526 6.256629 7.828941 8.632679 7.921838 5.463636 6.772241 3.935071 7.716727 6.943151 6.979910 3.444188 3.441986 7.620686 7.703957 2.180913 2.181243 8.644719 1.095573 8.718586 7.083812 9.139100 7.593223 8.623853 5.933447 5.902516 7.061276 4.344698 4.345665 7.499851 8.589753 2.512776 2.514654 9.499459 0.000000 3.732005 6.878839 8.421664 7.445729 5.187912 6.701201 6.209256 7.107095 7.306500 5.014587 8.147329 8.149135 6.808585 2.747543 2.178804 8.838036 7.624077 6.444890 8.606890 1.096715 3.438117 2.178047 3.920320 3.442298 5.764155 7.530743 8.956698 8.596544 6.172154 3.738735 2.492346 9.727790 7.683814 6.810418 9.352447 0.000000 3.566523 6.618642 8.157555 7.186280 4.955359 6.412820 5.934739 5.899446 7.036362 4.767231 7.887930 6.348669 5.479341 2.746175 2.178531 6.414736 5.562946 6.200393 6.045044 3.437396 1.096580 3.920724 2.178215 3.443077 5.995103 7.473632 8.707143 6.937324 5.454679 2.550798 3.773493 7.047903 5.611424 6.582743 6.442328 4.343456 0.000000 5.641915 8.870304 10.651921 9.816460 7.490611 8.388624 8.375502 8.523707 9.591891 7.213717 10.218924 9.609703 7.841858 4.718442 3.450408 10.043705 8.372191 8.805222 9.479227 2.176847 3.919830 1.095691 3.440661 2.179979 7.416887 9.162149 10.933787 10.259264 7.087704 5.557257 4.805572 10.971403 8.098237 9.161123 10.039583 2.505323 5.016407 0.000000 5.535152 8.671922 10.445727 9.621632 7.331657 8.162404 8.175344 7.548000 9.388759 7.044903 10.015127 8.139997 6.722121 4.717710 3.450140 7.994989 6.552039 8.627963 7.233640 3.919304 2.175986 3.440468 1.095706 2.180466 7.600443 9.117946 10.732379 8.915954 6.475106 4.837439 5.579142 8.684054 6.168000 8.992795 7.404492 5.016017 2.505788 4.347825 0.000000 6.345525 9.630449 11.520400 10.728151 8.345728 9.018141 9.187771 8.715973 10.465997 8.024432 11.024157 9.610771 7.808223 5.448876 3.940748 9.688212 7.908191 9.702129 8.890161 3.442878 3.442838 2.181231 2.181746 1.095760 8.207840 9.862073 11.712140 10.400184 7.225033 5.972801 5.969428 10.528668 7.423481 10.066038 9.193325 4.347876 4.348539 2.513259 2.513556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2833079 0.1524957 0.1100662</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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 83172 LenC2= 13823 LenP2D= 42553.</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= 280 RedAO= T EigKep= 9.99D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1348.98501576631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.98512912510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113358783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.18480200031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199672875217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.25147930176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066677301451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.30827174663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056792444867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31281285631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004541109676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31334143724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000528580930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31348014145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138704217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31349479136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014649902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359499502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100203664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359522750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359544451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359584053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359589005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359589168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359589180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.31359589179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1349.31359589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.344286445398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.217637645175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.493451569368e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</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=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.78018098e+00 -1.82763220e+00 8.42497635e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004462329 -0.026959664 0.019065893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004977004 0.001396439 0.002797583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007464024 -0.002147529 0.001282672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013053284 -0.000860318 0.001951697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008879902 0.019010424 -0.013096601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004959850 0.001516139 0.014590657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021943977 0.008735551 -0.003905573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003365547 0.005461252 0.006075235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017700667 -0.010023340 0.005344922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011613192 -0.000049216 0.001881474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010395932 0.015791955 -0.009853855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005511252 0.001529346 -0.000059722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004992071 0.000828807 0.003082796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005494976 0.023808877 -0.017219425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004529583 0.006690123 -0.004473557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008996476 -0.003529525 -0.004857373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009811889 -0.004422826 -0.001088192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011184094 -0.002725817 0.000835997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283374 -0.008189463 -0.006356920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001706825 0.003616223 0.003164891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733670 -0.001463030 -0.004392563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553354 0.002517717 0.009558693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003428096 -0.008462952 -0.006548087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008737413 -0.005076066 0.002572798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008302478 -0.003386434 -0.004502643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241828 0.005563746 -0.006009197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579557 -0.001955045 0.002110742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004625979 0.002098674 0.000442243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002232876 0.002562562 0.002077408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065319 -0.003762421 0.005096297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019919 -0.005406973 0.001822025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167599 -0.001825369 -0.002046807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967067 -0.001572279 -0.000576457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260089 -0.004699930 0.003593048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756430 -0.003565365 -0.002894878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280339 0.003788783 0.002079594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002896766 -0.000338198 -0.003693150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437460 0.001135263 0.003687355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759158 -0.003286102 -0.002715098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267313 -0.002344021 0.001176079</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026959664</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007283231</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">-1349.32653255459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655187132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019316728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655189834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655192015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655195699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655195863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655195870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32655195873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1349.32655196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.343560564864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.149305622480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.459774689425e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</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=  39340 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"/>
                  </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="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-88.105505 -14.084961 -14.012665 -14.006779 -14.006715 -9.992746 -9.981551 -9.972240 -9.971912 -9.969280 -9.965101 -9.939556 -9.933653 -9.929504 -9.919165 -9.918587 -9.918479 -9.918282 -9.917548 -9.916231 -9.916103 -9.915800 -9.915697 -9.915341 -7.706659 -5.729913 -5.724496 -5.716503 -0.966410 -0.907775 -0.851935 -0.816340 -0.790054 -0.789255 -0.744224 -0.729536 -0.711918 -0.687101 -0.683648 -0.682628 -0.653896 -0.624840 -0.604095 -0.584527 -0.561674 -0.555760 -0.553774 -0.536935 -0.530631 -0.505272 -0.487781 -0.476915 -0.468008 -0.453723 -0.435212 -0.430510 -0.426118 -0.419069 -0.417292 -0.413737 -0.399499 -0.390688 -0.388303 -0.383229 -0.382895 -0.381755 -0.371878 -0.367477 -0.350786 -0.332396 -0.331771 -0.323288 -0.313989 -0.313206 -0.310979 -0.306665 -0.303587 -0.257524 -0.250998 -0.248563 -0.238140 -0.235782 -0.234492 -0.233614 -0.230483 -0.206205 -0.204603 -0.082970 -0.062209 -0.052806 -0.052409 -0.050521 -0.046503 -0.014397 -0.010657 0.026019 0.066840 0.075912 0.081153 0.084104 0.086808 0.090796 0.094323 0.098221 0.114532 0.119733 0.122341 0.123360 0.130085 0.130561 0.132577 0.138499 0.142179 0.147013 0.150950 0.156823 0.159001 0.167904 0.176708 0.185306 0.197680 0.205359 0.207273 0.213443 0.217072 0.223969 0.229645 0.236126 0.239311 0.248576 0.254849 0.257610 0.262022 0.265515 0.272357 0.281793 0.283248 0.288034 0.292684 0.298810 0.300192 0.301668 0.306388 0.317113 0.322302 0.324269 0.328976 0.331298 0.335240 0.340749 0.345502 0.348829 0.353003 0.354598 0.357679 0.361418 0.364080 0.373143 0.378159 0.386174 0.387170 0.390547 0.396200 0.398160 0.399301 0.405511 0.412429 0.415606 0.417409 0.422213 0.423020 0.437054 0.444404 0.458655 0.463044 0.470228 0.478443 0.484445 0.491074 0.493449 0.509220 0.514010 0.539314 0.548450 0.569224 0.576156 0.590388 0.594970 0.598509 0.607740 0.608866 0.610936 0.614881 0.622397 0.630314 0.639946 0.648158 0.654610 0.660153 0.669049 0.692815 0.702580 0.706398 0.716959 0.719901 0.728671 0.748087 0.763852 0.787105 0.814301 0.828665 0.849778 0.858931 0.877016 0.880982 0.897457 0.905302 0.906484 0.908795 0.932030 0.944760 0.949481 0.960580 0.967452 0.991402 1.017236 1.018801 1.030465 1.042467 1.054361 1.072409 1.091701 1.106490 1.122026 1.133936 1.141930 1.150014 1.174897 1.181381 1.207391 1.218851 1.273986 1.294503 1.305381 1.327105 1.354270 1.389249 1.424004 1.466062 1.478563 1.485327 1.517392 5.140745 5.202549 5.302338 7.466768 22.290739 22.315642 22.354003 22.449324 22.492782 22.514764 22.517053 22.542097 22.545078 22.578788 22.595764 22.607095 22.640754 22.653745 22.659855 22.669737 22.700194 22.764657 22.766059 31.477328 31.497707 31.524960 31.554355 191.726191</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">121.095947 22.044919 22.045553 22.046473 22.045881 15.955186 15.954514 15.953409 15.957168 15.952520 15.955821 15.956022 15.955641 15.955650 15.954823 15.955407 15.955554 15.955441 15.956285 15.956187 15.954693 15.956028 15.956085 15.955443 18.392579 17.452243 17.460554 17.472201 1.784194 1.849199 1.986140 2.035594 1.505665 1.557491 1.859952 1.659187 1.664493 1.611074 1.617798 1.862081 1.699903 1.672458 1.723990 1.770469 1.472710 1.434394 1.589294 1.631347 1.577428 1.470796 1.555325 1.121846 1.032068 1.481219 1.320837 1.441235 1.220675 1.305885 1.267556 1.316631 1.422553 1.322262 1.237959 1.257930 1.209185 1.474345 1.414602 1.257874 1.318005 1.118315 1.072780 1.397595 1.402055 1.433318 1.408461 1.389500 1.709600 1.966953 1.607869 1.505812 1.164862 1.147031 1.259929 1.863232 1.367133 1.843480 1.900480 1.821068 1.618281 1.757767 1.439385 1.394326 1.394481 1.938572 1.839851 2.403870 1.570185 1.859199 1.665633 1.610299 1.443600 1.236469 1.585248 1.552582 1.215711 1.520698 1.217909 1.169639 1.339989 1.345799 1.247079 1.236451 1.554717 1.339028 1.547554 1.273804 1.453395 1.458249 1.745988 1.665493 1.352790 0.993324 0.970105 1.212924 1.563708 1.319004 1.176089 1.810489 1.415167 1.349566 1.319025 1.368343 1.215100 1.547759 1.303684 1.289598 1.564519 1.448130 1.485915 1.640517 1.522003 1.498976 1.718374 1.688501 1.296901 1.368573 1.622853 1.698893 1.907920 1.615632 1.722174 2.104779 1.908265 1.912100 1.771683 1.961491 1.962641 1.575765 1.587878 1.818311 1.740478 2.072215 1.909507 2.084121 2.214704 1.925014 1.896766 1.843665 1.924169 1.990315 1.983535 2.272414 2.067820 2.072754 2.005027 2.016826 1.976174 2.655362 2.019145 1.959914 2.796693 1.895329 2.381762 2.545572 3.033056 2.252221 2.180251 2.361655 2.240503 2.122235 2.573692 2.179064 2.905283 2.695727 2.186320 2.471603 1.913564 1.973272 2.133321 2.117596 2.377619 2.157412 2.537830 2.507517 2.813952 2.413404 2.446750 2.391274 2.648671 2.683247 2.724885 2.504295 2.634786 2.618381 2.663498 2.891187 2.912981 2.930366 2.937525 2.780300 2.756544 2.898662 2.932884 2.812855 2.951482 3.024625 3.047642 3.006666 2.922209 2.842643 2.755098 2.681998 2.842650 2.679599 2.589768 2.942483 2.592393 2.787845 2.620485 2.781040 2.749107 2.755231 2.669175 2.944698 2.795501 3.051348 3.718558 3.942217 3.868599 3.002789 2.920523 4.186169 13.838421 13.871829 13.864229 29.789695 57.408940 57.407021 57.408019 57.400708 57.397481 57.409390 57.410267 57.406456 57.406265 57.401202 57.401128 57.401010 57.387890 57.386921 57.393581 57.396268 57.394062 57.381527 57.380969 80.071533 80.070775 80.071387 80.068454 495.297453</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.343560564864D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10228.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 22:10:31 2018</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.255783 -0.167190 -0.028897 0.045802 0.003381 -0.596036 0.338420 0.519900 -0.109594 -0.357619 -0.226877 -0.360076 -0.410957 -0.809338 0.448144 -0.234713 -0.228886 -0.394112 -0.240694 -0.378447 -0.370361 -0.224440 -0.226009 -0.240591 0.258073 0.240136 0.277362 0.239148 0.245422 0.297881 0.291774 0.234665 0.234941 0.245634 0.236524 0.244565 0.246124 0.232939 0.232815 0.235403</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-9.99275 -9.98155 -9.97224 -9.97191 -9.96928 -9.96510 -9.93956 -9.93365 -9.92950 -9.91917 -9.91859 -9.91848 -9.91828 -9.91755 -9.91623 -9.91610 -9.91580 -9.91570 -9.91534 -7.70666 -5.72991 -5.72450 -5.71650 -0.96641 -0.90777 -0.85193 -0.81634 -0.79005 -0.78926 -0.74422 -0.72954 -0.71192 -0.68710 -0.68365 -0.68263 -0.65390 -0.62484 -0.60409 -0.58453 -0.56167 -0.55576 -0.55377 -0.53693 -0.53063 -0.50527 -0.48778 -0.47692 -0.46801 -0.45372 -0.43521 -0.43051 -0.42612 -0.41907 -0.41729 -0.41374 -0.39950 -0.39069 -0.38830 -0.38323 -0.38289 -0.38176 -0.37188 -0.36748 -0.35079 -0.33240 -0.33177 -0.32329 -0.31399 -0.31321 -0.31098 -0.30667 -0.30359 -0.25752 -0.25100 -0.24856 -0.23814 -0.23578 -0.23449 -0.23361 -0.23048 -0.20620 -0.20460</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.08297 -0.06221 -0.05281 -0.05241 -0.05052 -0.04650 -0.01440 -0.01066 0.02602 0.06684 0.07591 0.08115 0.08410 0.08681 0.09080 0.09432 0.09822 0.11453 0.11973 0.12234 0.12336 0.13009 0.13056 0.13258 0.13850 0.14218 0.14701 0.15095 0.15682 0.15900 0.16790 0.17671 0.18531 0.19768 0.20536 0.20727 0.21344 0.21707 0.22397 0.22964 0.23613 0.23931 0.24858 0.25485 0.25761 0.26202 0.26551 0.27236 0.28179 0.28325 0.28803 0.29268 0.29881 0.30019 0.30167 0.30639 0.31711 0.32230 0.32427 0.32898 0.33130 0.33524 0.34075 0.34550 0.34883 0.35300 0.35460 0.35768 0.36142 0.36408 0.37314 0.37816 0.38617 0.38717 0.39055 0.39620 0.39816 0.39930 0.40551 0.41243 0.41561 0.41741 0.42221 0.42302 0.43705 0.44440 0.45865 0.46304 0.47023 0.47844 0.48444 0.49107 0.49345 0.50922 0.51401 0.53931 0.54845 0.56922 0.57616 0.59039 0.59497 0.59851 0.60774 0.60887 0.61094 0.61488 0.62240 0.63031 0.63995 0.64816 0.65461 0.66015 0.66905 0.69281 0.70258 0.70640 0.71696 0.71990 0.72867 0.74809 0.76385 0.78710 0.81430 0.82867 0.84978 0.85893 0.87702 0.88098 0.89746 0.90530 0.90648 0.90880 0.93203 0.94476 0.94948 0.96058 0.96745 0.99140 1.01724 1.01880 1.03046 1.04247 1.05436 1.07241 1.09170 1.10649 1.12203 1.13394 1.14193 1.15001 1.17490 1.18138 1.20739 1.21885 1.27399 1.29450 1.30538 1.32711 1.35427 1.38925 1.42400 1.46606 1.47856 1.48533 1.51739 5.14074 5.20255 5.30234 7.46677 22.29074 22.31564 22.35400 22.44932 22.49278 22.51476 22.51705 22.54210 22.54508 22.57879 22.59576 22.60710 22.64075 22.65375 22.65986 22.66974 22.70019 22.76466 22.76606 31.47733 31.49771 31.52496 31.55435 191.72619</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="280">-88.10550 -14.08496 -14.01267 -14.00678 -14.00672 -9.99275 -9.98155 -9.97224 -9.97191 -9.96928 -9.96510 -9.93956 -9.93365 -9.92950 -9.91917 -9.91859 -9.91848 -9.91828 -9.91755 -9.91623 -9.91610 -9.91580 -9.91570 -9.91534 -7.70666 -5.72991 -5.72450 -5.71650 -0.96641 -0.90777 -0.85193 -0.81634 -0.79005 -0.78926 -0.74422 -0.72954 -0.71192 -0.68710 -0.68365 -0.68263 -0.65390 -0.62484 -0.60409 -0.58453 -0.56167 -0.55576 -0.55377 -0.53693 -0.53063 -0.50527 -0.48778 -0.47692 -0.46801 -0.45372 -0.43521 -0.43051 -0.42612 -0.41907 -0.41729 -0.41374 -0.39950 -0.39069 -0.38830 -0.38323 -0.38289 -0.38176 -0.37188 -0.36748 -0.35079 -0.33240 -0.33177 -0.32329 -0.31399 -0.31321 -0.31098 -0.30667 -0.30359 -0.25752 -0.25100 -0.24856 -0.23814 -0.23578 -0.23449 -0.23361 -0.23048 -0.20620 -0.20460 -0.08297 -0.06221 -0.05281 -0.05241 -0.05052 -0.04650 -0.01440 -0.01066 0.02602 0.06684 0.07591 0.08115 0.08410 0.08681 0.09080 0.09432 0.09822 0.11453 0.11973 0.12234 0.12336 0.13009 0.13056 0.13258 0.13850 0.14218 0.14701 0.15095 0.15682 0.15900 0.16790 0.17671 0.18531 0.19768 0.20536 0.20727 0.21344 0.21707 0.22397 0.22964 0.23613 0.23931 0.24858 0.25485 0.25761 0.26202 0.26551 0.27236 0.28179 0.28325 0.28803 0.29268 0.29881 0.30019 0.30167 0.30639 0.31711 0.32230 0.32427 0.32898 0.33130 0.33524 0.34075 0.34550 0.34883 0.35300 0.35460 0.35768 0.36142 0.36408 0.37314 0.37816 0.38617 0.38717 0.39055 0.39620 0.39816 0.39930 0.40551 0.41243 0.41561 0.41741 0.42221 0.42302 0.43705 0.44440 0.45865 0.46304 0.47023 0.47844 0.48444 0.49107 0.49345 0.50922 0.51401 0.53931 0.54845 0.56922 0.57616 0.59039 0.59497 0.59851 0.60774 0.60887 0.61094 0.61488 0.62240 0.63031 0.63995 0.64816 0.65461 0.66015 0.66905 0.69281 0.70258 0.70640 0.71696 0.71990 0.72867 0.74809 0.76385 0.78710 0.81430 0.82867 0.84978 0.85893 0.87702 0.88098 0.89746 0.90530 0.90648 0.90880 0.93203 0.94476 0.94948 0.96058 0.96745 0.99140 1.01724 1.01880 1.03046 1.04247 1.05436 1.07241 1.09170 1.10649 1.12203 1.13394 1.14193 1.15001 1.17490 1.18138 1.20739 1.21885 1.27399 1.29450 1.30538 1.32711 1.35427 1.38925 1.42400 1.46606 1.47856 1.48533 1.51739 5.14074 5.20255 5.30234 7.46677 22.29074 22.31564 22.35400 22.44932 22.49278 22.51476 22.51705 22.54210 22.54508 22.57879 22.59576 22.60710 22.64075 22.65375 22.65986 22.66974 22.70019 22.76466 22.76606 31.47733 31.49771 31.52496 31.55435 191.72619</array>
                        <matrix cols="280"
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                           <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">23  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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">24  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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|26  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">0.74108 1.22729 0.97867 1.00682 1.08268 0.86145 1.78828 1.80074 1.80541 0.21241 0.21048 0.21005 0.57005 0.72893 0.78504 0.30939 0.67351 0.80673 1.15922 0.83097 0.82736 0.72162 0.98237 1.01747 1.07993 0.07866 0.18985 0.29883 1.15987 0.83019 0.89628 0.77225 1.09279 0.91822 0.88305 0.24805 0.05948 0.16352 1.15981 0.83025 0.89663 0.74356 1.06527 0.96064 0.88760 0.08427 0.14289 0.18570 1.15972 0.83035 0.88117 0.75096 1.11403 0.91986 0.90390 0.19227 0.04987 0.19399 1.17427 0.81416 0.72949 0.72426 0.94106 0.81753 0.89819 0.21470 0.09826 0.14031 1.17423 0.81400 0.75622 0.29699 0.93490 0.84258 0.84681 -0.18819 0.04571 0.11632 1.17440 0.81404 0.75771 0.37301 0.88134 0.84386 0.85827 -0.13202 0.00134 -0.06434 1.17434 0.81406 0.77206 0.35885 0.86468 0.87195 0.84410 0.16488 0.10373 0.14380 1.17438 0.81397 0.74320 0.67309 0.88807 0.85223 0.82395 0.06477 0.12355 0.19010 1.17443 0.81412 0.78140 0.43703 0.82264 0.88803 0.85463 0.11038 0.15981 0.18855 1.17438 0.81404 0.75093 0.55892 0.88342 0.87078 0.86198 0.21149 0.14051 0.09970 1.17439 0.81406 0.75250 0.55502 0.87497 0.86499 0.87288 0.14595 0.13334 0.21128 1.17435 0.81406 0.72162 0.85847 0.81923 0.88677 0.93387 0.08116 0.19933 0.29102 1.17439 0.81401 0.75225 0.39974 0.86651 0.84483 0.87301 -0.10762 -0.00756 -0.08190 1.17442 0.81413 0.75614 0.52727 0.87479 0.85496 0.87255 0.09734 0.07870 0.18041 1.17442 0.81415 0.75653 0.52277 0.88559 0.86266 0.85476 0.16577 0.12253 0.06042 1.17445 0.81421 0.78139 0.47780 0.83955 0.89213 0.83046 0.20529 0.18471 0.19971 1.17443 0.81417 0.75631 0.53310 0.86518 0.87191 0.86410 0.05390 0.17593 0.12890 1.17441 0.81406 0.75430 0.54877 0.89051 0.84820 0.86656 0.07932 0.23710 0.17183 1.17441 0.81404 0.75418 0.55283 0.89708 0.83250 0.87559 0.10897 0.14715 0.21161 1.17442 0.81415 0.75626 0.51753 0.89287 0.83359 0.87625 0.08183 0.11461 0.15977 1.17442 0.81415 0.75646 0.51717 0.88672 0.84517 0.87084 0.03265 0.19998 0.12390 1.17443 0.81417 0.75639 0.53304 0.90619 0.83486 0.85816 0.15884 0.13767 0.06195 0.50967 0.23332 0.50999 0.25268 0.51111 0.21838 0.51526 0.24073 0.51532 0.25269 0.50584 0.19323 0.50827 0.20162 0.51549 0.25295 0.51566 0.25375 0.51511 0.23532 0.51546 0.25195 0.51557 0.24656 0.51505 0.24346 0.51574 0.25515 0.51572 0.25538 0.51559 0.25316</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.200992 -0.186268 -0.023705 0.043367 0.003899 -0.552246 0.360433 0.492378 -0.112446 -0.347299 -0.231024 -0.366139 -0.399404 -0.779886 0.472338 -0.230706 -0.219608 -0.399703 -0.237926 -0.385047 -0.368367 -0.221282 -0.221462 -0.235701 0.257008 0.237334 0.270505 0.244017 0.231993 0.300928 0.290111 0.231563 0.230588 0.249561 0.232588 0.237872 0.241486 0.229114 0.228902 0.231244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.71233773e+00 -1.85804048e+00 8.47336951e-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">-4.3523 -4.7227 2.1537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.7775 -147.7162 -138.0099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.8190 4.3398 5.8020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.2763 -1.2150 8.4913 -15.8190 4.3398 5.8020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-153.7350 -39.2186 8.0706 -46.4794 -110.6937 48.4574 13.1857 -10.9036 -16.8289 -5.4359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8292.5235 -4146.5767 -836.1826 -120.7701 -80.0755 119.4387 199.0422 -34.4987 81.0329 -2305.1433 -1436.7231 -794.8924 165.0434 -63.5143 7.4407</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">-1349.326552</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.025E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.529E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.4097445,-0.9033182,6.3130627,-11.7610086,3.2265714,4.313658</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7123377 -1.8580405 0.847337</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.77527165"
                        y3="0.63234172"
                        z3="0.36069769">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011451 0.000020674 -0.000015122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010890 -0.000043489 0.000044333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026663 0.000008066 -0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006181 0.000010127 -0.000025897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015707 -0.000022864 0.000011705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011850 0.000044432 -0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040116 0.000038996 -0.000035661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020986 -0.000010616 -0.000035918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002588 -0.000015899 0.000008273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000042460 -0.000019831 -0.000015604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003961 -0.000019150 -0.000037294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009897 0.000008643 0.000012015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012601 -0.000014774 0.000005569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029119 -0.000027322 -0.000002229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008696 0.000008790 0.000012721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018259 -0.000013858 0.000013714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002828 0.000008387 0.000013834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009501 -0.000006735 -0.000021794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013964 0.000006801 0.000001065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000819 -0.000001994 0.000006279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001110 0.000004536 0.000000518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005162 0.000002300 -0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002268 0.000006315 0.000013395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009780 0.000003890 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000901 0.000011565 0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005799 -0.000003281 0.000013711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002779 0.000006917 -0.000011277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011856 -0.000014407 -0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005102 0.000004081 0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003241 -0.000002781 -0.000003607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002666 0.000007854 -0.000006278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010155 -0.000007560 0.000009100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002302 0.000003287 0.000009368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003530 0.000001543 -0.000017228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006009 -0.000000376 0.000017553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002326 0.000001473 -0.000005766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006415 -0.000001772 0.000011863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006455 0.000005828 0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002338 0.000003125 0.000016852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006031 0.000009079 0.000012297</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.57580217"
                        y3="0.0860"
                        z3="1.01718681"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.35020586"
                        y3="1.3741751"
                        z3="0.30624659"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.02504615"
                        y3="3.01076207"
                        z3="-0.99860809"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.60577829"
                        y3="2.61937199"
                        z3="-0.95235482"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.89599252"
                        y3="-1.0559758"
                        z3="1.65976289"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.02822278"
                        y3="1.10680825"
                        z3="0.22694171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55078498"
                        y3="-2.20335415"
                        z3="0.70850009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15263912"
                        y3="1.90167824"
                        z3="-0.20731242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.72903609"
                        y3="1.51880829"
                        z3="-0.16532757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96043264"
                        y3="0.30519251"
                        z3="1.01900457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38490509"
                        y3="-2.53610751"
                        z3="-0.3865723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.39626019"
                        y3="-2.98328648"
                        z3="0.96088267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.12276564"
                        y3="1.72172362"
                        z3="-0.47566787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46945829"
                        y3="1.07700179"
                        z3="-0.26277266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.07083526"
                        y3="-3.63916238"
                        z3="-1.21177781"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.08506788"
                        y3="-4.08995559"
                        z3="0.14053826"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.74279087"
                        y3="3.29889954"
                        z3="-1.3305915"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.92309598"
                        y3="-4.42204536"
                        z3="-0.94866023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.29187902"
                        y3="1.46502826"
                        z3="0.8266329"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.93926456"
                        y3="0.07578474"
                        z3="-1.15300104"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.55870674"
                        y3="0.87017759"
                        z3="1.02005062"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.20497914"
                        y3="-0.52018489"
                        z3="-0.96164193"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.01882263"
                        y3="-0.1244604"
                        z3="0.12610156"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.98374618"
                        y3="-0.69229698"
                        z3="2.16478756"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.57976247"
                        y3="-1.41742788"
                        z3="2.45224159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6357955"
                        y3="-0.35134131"
                        z3="1.56608693"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2726007"
                        y3="-1.93134624"
                        z3="-0.60593637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.26882458"
                        y3="-2.71819311"
                        z3="1.79194249"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.82859983"
                        y3="1.79101734"
                        z3="-1.53316119"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.03863923"
                        y3="2.71858003"
                        z3="-0.01863416"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.71950317"
                        y3="-3.88482438"
                        z3="-2.05989681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.81341122"
                        y3="-4.6830417"
                        z3="0.3435035"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.58080121"
                        y3="4.17278117"
                        z3="-1.9678209"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.68063487"
                        y3="-5.27638984"
                        z3="-1.59021089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.93861599"
                        y3="2.2370692"
                        z3="1.52085346"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30894639"
                        y3="-0.23427339"
                        z3="-1.99505218"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.18571435"
                        y3="1.1832192"
                        z3="1.86231273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.55749757"
                        y3="-1.28797843"
                        z3="-1.65934937"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.00244112"
                        y3="-0.58437683"
                        z3="0.27327745"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16N4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.77527"
                        y3="0.63234"
                        z3="0.3607"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.5758"
                        y3="0.0860"
                        z3="1.01719"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.35021"
                        y3="1.37418"
                        z3="0.30625"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.02505"
                        y3="3.01076"
                        z3="-0.99861"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.60578"
                        y3="2.61937"
                        z3="-0.95236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.89599"
                        y3="-1.05598"
                        z3="1.65976"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.02822"
                        y3="1.10681"
                        z3="0.22694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55079"
                        y3="-2.20335"
                        z3="0.7085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15264"
                        y3="1.90168"
                        z3="-0.20731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.72904"
                        y3="1.51881"
                        z3="-0.16533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96043"
                        y3="0.30519"
                        z3="1.0190"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38491"
                        y3="-2.53611"
                        z3="-0.38657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.39626"
                        y3="-2.98329"
                        z3="0.96088"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.12277"
                        y3="1.72172"
                        z3="-0.47567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46946"
                        y3="1.0770"
                        z3="-0.26277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.07084"
                        y3="-3.63916"
                        z3="-1.21178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.08507"
                        y3="-4.08996"
                        z3="0.14054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.74279"
                        y3="3.2989"
                        z3="-1.33059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.9231"
                        y3="-4.42204"
                        z3="-0.94866"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.29188"
                        y3="1.46503"
                        z3="0.82663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.93927"
                        y3="0.07579"
                        z3="-1.1530"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.55871"
                        y3="0.87018"
                        z3="1.02005"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.20498"
                        y3="-0.52019"
                        z3="-0.96164"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.01882"
                        y3="-0.12446"
                        z3="0.1261"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.98375"
                        y3="-0.6923"
                        z3="2.16479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.57976"
                        y3="-1.41743"
                        z3="2.45224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.63579"
                        y3="-0.35134"
                        z3="1.56609"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2726"
                        y3="-1.93135"
                        z3="-0.60594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.26883"
                        y3="-2.71819"
                        z3="1.79194"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8286"
                        y3="1.79102"
                        z3="-1.53316"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.03864"
                        y3="2.71858"
                        z3="-0.01863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.7195"
                        y3="-3.88482"
                        z3="-2.0599"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.81341"
                        y3="-4.68304"
                        z3="0.3435"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5808"
                        y3="4.17278"
                        z3="-1.96782"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.68064"
                        y3="-5.27639"
                        z3="-1.59021"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.93862"
                        y3="2.23707"
                        z3="1.52085"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30895"
                        y3="-0.23427"
                        z3="-1.99505"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.18571"
                        y3="1.18322"
                        z3="1.86231"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5575"
                        y3="-1.28798"
                        z3="-1.65935"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.00244"
                        y3="-0.58438"
                        z3="0.27328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C19H16N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-20854.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=000231022-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000049 0.081564 0.027376</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">-3.965505e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1996.6437677279</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.775272"
                                 y3="0.632342"
                                 z3="0.360698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.575802"
                                 y3="0.0860"
                                 z3="1.017187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.350206"
                                 y3="1.374175"
                                 z3="0.306247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.025046"
                                 y3="3.010762"
                                 z3="-0.998608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.605778"
                                 y3="2.619372"
                                 z3="-0.952355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.895993"
                                 y3="-1.055976"
                                 z3="1.659763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.028223"
                                 y3="1.106808"
                                 z3="0.226942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.550785"
                                 y3="-2.203354"
                                 z3="0.7085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.152639"
                                 y3="1.901678"
                                 z3="-0.207312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.729036"
                                 y3="1.518808"
                                 z3="-0.165328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.960433"
                                 y3="0.305193"
                                 z3="1.019005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.384905"
                                 y3="-2.536108"
                                 z3="-0.386572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.39626"
                                 y3="-2.983286"
                                 z3="0.960883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.122766"
                                 y3="1.721724"
                                 z3="-0.475668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469458"
                                 y3="1.077002"
                                 z3="-0.262773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.070835"
                                 y3="-3.639162"
                                 z3="-1.211778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.085068"
                                 y3="-4.089956"
                                 z3="0.140538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.742791"
                                 y3="3.2989"
                                 z3="-1.330592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.923096"
                                 y3="-4.422045"
                                 z3="-0.94866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.291879"
                                 y3="1.465028"
                                 z3="0.826633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.939265"
                                 y3="0.075785"
                                 z3="-1.153001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.558707"
                                 y3="0.870178"
                                 z3="1.020051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.204979"
                                 y3="-0.520185"
                                 z3="-0.961642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.018823"
                                 y3="-0.12446"
                                 z3="0.126102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.983746"
                                 y3="-0.692297"
                                 z3="2.164788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.579762"
                                 y3="-1.417428"
                                 z3="2.452242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.635795"
                                 y3="-0.351341"
                                 z3="1.566087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.272601"
                                 y3="-1.931346"
                                 z3="-0.605936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.268825"
                                 y3="-2.718193"
                                 z3="1.791942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8286"
                                 y3="1.791017"
                                 z3="-1.533161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.038639"
                                 y3="2.71858"
                                 z3="-0.018634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.719503"
                                 y3="-3.884824"
                                 z3="-2.059897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.813411"
                                 y3="-4.683042"
                                 z3="0.343504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.580801"
                                 y3="4.172781"
                                 z3="-1.967821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.680635"
                                 y3="-5.27639"
                                 z3="-1.590211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.938616"
                                 y3="2.237069"
                                 z3="1.520853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.308946"
                                 y3="-0.234273"
                                 z3="-1.995052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.185714"
                                 y3="1.183219"
                                 z3="1.862313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.557498"
                                 y3="-1.287978"
                                 z3="-1.659349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.002441"
                                 y3="-0.584377"
                                 z3="0.273277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16N4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.751282"
                                 y3="-0.564644"
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.640492"
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                              </property>
                           </atom>
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                                 x3="-4.303441"
                                 y3="-1.690237"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.898672">
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a36"
                                 x3="4.007729"
                                 y3="-1.876843"
                                 z3="1.66505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.248037"
                                 y3="0.388294"
                                 z3="-1.962294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.164907"
                                 y3="-0.643928"
                                 z3="1.986215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.406761"
                                 y3="1.620928"
                                 z3="-1.646857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.871295"
                                 y3="1.110603"
                                 z3="0.331189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2833079 0.1524957 0.1100662</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= 16290 NPrTT= 83172 LenC2= 13823 LenP2D= 42553.</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= 280 RedAO= T EigKep= 9.99D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1349.00964004661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.97350659021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036133456400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.19486585652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221359266313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.27471276888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079846912354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32016957199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045456803118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32587709486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005707522868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646666541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589570552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32658035796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113692547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32659588559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015527630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646104670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134838890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646163055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000583847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646156960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646217678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646222115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646222304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646222340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646222339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.32646222342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1349.32646222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.343561169077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.149306482843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.459775083814e+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=785189000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   939524096 MDV=   165428977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428977 LenY=   165350136</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=  39340 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523412 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=784943356.</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= 39340 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 6.96D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.59D+02 3.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.48D+00 8.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.20D-03 3.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.98D-07 5.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 3.78D-11 3.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.83D-15 5.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 123 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 247.96 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">322.473 42.390 240.999 13.965 -0.748 180.415</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">600.957 107.711 456.280 45.094 14.167 377.228</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">PT4452S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 22:29:12 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-88.10549 -14.08495 -14.01266 -14.00678 -14.00671 -9.99274 -9.98155 -9.97224 -9.97192 -9.96927 -9.96510 -9.93955 -9.93366 -9.92950 -9.91916 -9.91858 -9.91848 -9.91828 -9.91754 -9.91623 -9.91610 -9.91579 -9.91569 -9.91533 -7.70664 -5.72990 -5.72448 -5.71649 -0.96641 -0.90777 -0.85193 -0.81634 -0.79004 -0.78923 -0.74422 -0.72953 -0.71192 -0.68711 -0.68365 -0.68263 -0.65390 -0.62484 -0.60409 -0.58452 -0.56168 -0.55576 -0.55378 -0.53693 -0.53063 -0.50527 -0.48777 -0.47689 -0.46798 -0.45372 -0.43521 -0.43051 -0.42612 -0.41907 -0.41729 -0.41374 -0.39950 -0.39070 -0.38831 -0.38324 -0.38291 -0.38175 -0.37188 -0.36748 -0.35079 -0.33239 -0.33177 -0.32329 -0.31399 -0.31321 -0.31098 -0.30666 -0.30358 -0.25752 -0.25099 -0.24856 -0.23815 -0.23579 -0.23450 -0.23361 -0.23049 -0.20620 -0.20460</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.08297 -0.06221 -0.05280 -0.05241 -0.05053 -0.04651 -0.01439 -0.01064 0.02603 0.06684 0.07592 0.08116 0.08410 0.08682 0.09083 0.09433 0.09822 0.11454 0.11973 0.12235 0.12336 0.13009 0.13057 0.13257 0.13849 0.14218 0.14701 0.15095 0.15682 0.15900 0.16791 0.17670 0.18531 0.19768 0.20535 0.20726 0.21343 0.21707 0.22397 0.22964 0.23612 0.23929 0.24856 0.25485 0.25760 0.26203 0.26550 0.27233 0.28180 0.28326 0.28804 0.29268 0.29881 0.30020 0.30167 0.30640 0.31710 0.32232 0.32427 0.32898 0.33129 0.33526 0.34075 0.34550 0.34882 0.35302 0.35460 0.35767 0.36141 0.36408 0.37315 0.37819 0.38618 0.38725 0.39057 0.39637 0.39822 0.39930 0.40557 0.41244 0.41560 0.41741 0.42221 0.42303 0.43704 0.44441 0.45865 0.46304 0.47022 0.47844 0.48444 0.49107 0.49344 0.50923 0.51400 0.53932 0.54847 0.56923 0.57616 0.59038 0.59497 0.59850 0.60774 0.60886 0.61092 0.61488 0.62240 0.63032 0.63995 0.64817 0.65463 0.66016 0.66904 0.69281 0.70258 0.70641 0.71695 0.71990 0.72868 0.74807 0.76383 0.78712 0.81430 0.82865 0.84978 0.85893 0.87702 0.88098 0.89745 0.90529 0.90648 0.90879 0.93204 0.94476 0.94948 0.96058 0.96743 0.99140 1.01723 1.01880 1.03045 1.04246 1.05436 1.07240 1.09172 1.10650 1.12203 1.13393 1.14192 1.15001 1.17490 1.18138 1.20740 1.21885 1.27399 1.29450 1.30537 1.32710 1.35427 1.38923 1.42398 1.46608 1.47856 1.48532 1.51739 5.14075 5.20256 5.30236 7.46677 22.29074 22.31565 22.35401 22.44933 22.49278 22.51477 22.51706 22.54211 22.54508 22.57879 22.59576 22.60710 22.64075 22.65375 22.65986 22.66974 22.70020 22.76466 22.76606 31.47733 31.49771 31.52497 31.55436 191.72621</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.200951 -0.186232 -0.023716 0.043396 0.003953 -0.552410 0.360455 0.492301 -0.112516 -0.347226 -0.230984 -0.366011 -0.399517 -0.779859 0.472371 -0.230675 -0.219623 -0.399725 -0.237902 -0.385037 -0.368399 -0.221262 -0.221510 -0.235661 0.257053 0.237392 0.270497 0.244035 0.232002 0.300900 0.290095 0.231552 0.230587 0.249559 0.232562 0.237914 0.241461 0.229089 0.228916 0.231221</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S N N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.200951 -0.186232 -0.023716 0.043396 0.003953 -0.057964 0.360455 0.492301 -0.112516 -0.347226 0.039513 -0.121976 -0.167515 -0.188864 0.472371 0.000878 0.010964 -0.150166 -0.005340 -0.147123 -0.126938 0.007827 0.007407 -0.004440</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.55677244e+00 2.01586623e+00 7.85249431e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22473382e+02 4.23898725e+01 2.40998879e+02 1.39652920e+01 -7.48180768e-01 1.80414742e+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">-17.0936 -14.7970 0.0012 0.0016 0.0021 3.1261 5.9582 17.2277 20.7682</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-16.1669 16.2682 20.3622 24.4675 35.2190 46.1900 57.4637 98.4449 120.5092 146.8664 184.8081 209.0575 229.7913 255.5296 283.8541 296.2715 319.2142 339.8980 401.7958 402.0131 407.9398 454.6196 472.9144 527.4360 540.1871 548.7146 562.6983 576.9274 601.5625 616.2828 617.0267 634.0342 646.8615 652.8644 701.7193 702.4447 732.4836 768.1393 775.3784 790.3705 795.7292 799.6412 809.9959 838.1722 852.3584 853.1910 882.4702 905.3342 922.5706 925.0612 928.8040 965.4615 977.5183 978.2976 989.9576 990.3746 997.5363 998.5799 1026.0713 1026.2795 1039.9371 1072.9219 1088.1913 1118.3150 1142.3139 1152.0275 1173.2404 1174.7630 1187.2192 1187.9986 1193.6343 1209.6793 1216.4026 1241.5315 1260.5829 1272.8811 1301.9967 1308.3502 1324.7878 1329.0778 1349.9949 1362.6295 1383.9330 1388.3174 1403.1342 1424.4202 1439.0659 1442.8698 1444.0488 1468.7243 1483.3277 1484.0390 1485.5183 1555.5652 1592.9054 1596.7270 1613.0576 1615.1816 2994.7553 3056.3445 3057.1924 3121.8903 3122.9236 3125.2771 3126.6153 3132.8928 3137.6626 3138.3050 3149.3180 3149.9374 3165.4873 3166.4397 3169.3802 3221.1129</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.5292 4.2698 4.5039 4.4798 6.1453 5.8160 5.5887 7.5894 6.0977 5.8512 5.1393 7.7533 6.2076 4.6245 4.1666 3.1393 2.2652 6.2455 2.8069 2.8076 9.0337 2.9787 3.9225 5.7573 5.6200 6.1209 5.5425 7.8062 5.6899 6.3284 6.2360 6.5540 5.0196 5.2165 1.9571 1.8190 1.8078 3.6013 2.2076 7.2504 7.1364 4.1384 4.1513 1.5467 1.2541 1.2515 1.5355 1.3861 1.4290 3.4704 1.9549 2.0231 1.3933 1.3905 6.2235 5.9460 1.3190 1.3438 2.2026 2.3002 6.4763 1.4721 1.6126 1.0909 3.0821 3.3936 1.0527 1.0580 1.5752 1.3224 1.1427 2.3486 1.8979 1.6274 2.4961 8.3148 3.9497 1.5520 1.2812 1.9537 1.6663 3.2978 8.8196 4.7406 1.7342 3.5528 2.0989 2.0855 1.1565 1.2182 4.4858 3.0819 2.1360 8.7097 6.0967 6.0523 6.1202 5.9192 1.0626 1.0586 1.0994 1.0867 1.0851 1.0889 1.0868 1.1077 1.0921 1.0914 1.0965 1.0961 1.1017 1.1016 1.0921 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0007 0.0007 0.0011 0.0016 0.0045 0.0073 0.0109 0.0433 0.0522 0.0744 0.1034 0.1996 0.1931 0.1779 0.1978 0.1624 0.1360 0.4251 0.2670 0.2673 0.8857 0.3627 0.5169 0.9437 0.9662 1.0858 1.0340 1.5308 1.2131 1.4161 1.3988 1.5523 1.2375 1.3100 0.5678 0.5288 0.5715 1.2519 0.7820 2.6685 2.6623 1.5591 1.6047 0.6402 0.5368 0.5367 0.7045 0.6694 0.7166 1.7497 0.9936 1.1111 0.7844 0.7841 3.5935 3.4362 0.7733 0.7895 1.3663 1.4274 4.1266 0.9984 1.1251 0.8038 2.3696 2.6536 0.8537 0.8603 1.3081 1.0996 0.9592 2.0249 1.6545 1.4780 2.3370 7.9374 3.9449 1.5653 1.3249 2.0334 1.7892 3.6077 9.9524 5.3835 2.0116 4.2472 2.5610 2.5580 1.4208 1.5483 5.8152 3.9990 2.7772 12.4174 9.1144 9.0914 9.3824 9.0983 5.6149 5.8263 6.0539 6.2404 6.2354 6.2662 6.2595 6.4057 6.3349 6.3332 6.4075 6.4079 6.5043 6.5075 6.4633 6.7149</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1661 0.1170 0.0322 0.0974 0.5350 0.5361 0.4741 2.4332 3.3690 0.9159 1.3181 0.0413 0.2229 0.7455 1.2654 2.9186 0.5735 2.3311 0.1447 0.0925 6.6238 8.1447 3.5936 8.5947 1.2101 6.3100 6.9555 32.5329 11.0359 0.0752 2.9629 1.1157 28.4144 10.8493 80.7119 7.8145 97.3950 7.0097 21.2716 5.8064 22.8716 7.0040 8.0301 16.1698 0.7835 0.4605 0.3136 2.8028 12.9372 55.9771 10.8733 7.0171 0.1532 0.0303 0.5783 0.9102 0.0850 0.3349 5.1222 8.5266 4.8100 8.4254 13.5870 1.8834 4.5845 47.7143 0.0162 0.1341 2.5608 2.8147 1.4701 16.5991 0.6011 43.3904 40.8399 15.2426 60.1777 4.4525 0.3778 74.5151 34.3304 53.4809 0.1790 2.2508 16.9449 94.7298 8.7504 5.8293 7.3048 49.7373 183.3530 33.3037 9.4472 74.7995 0.9797 1.6099 1.9468 3.9313 22.6222 5.3474 5.0984 5.8915 5.2453 0.4114 0.7335 1.9218 15.3449 11.5304 38.7780 28.7460 23.6484 19.8183 18.9884 1.1592</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-1.8286"
                        y3="1.791017"
                        z3="-1.533161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.038639"
                        y3="2.71858"
                        z3="-0.018634"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.719503"
                        y3="-3.884824"
                        z3="-2.059897"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.813411"
                        y3="-4.683042"
                        z3="0.343504"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.580801"
                        y3="4.172781"
                        z3="-1.967821"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.680635"
                        y3="-5.27639"
                        z3="-1.590211"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.938616"
                        y3="2.237069"
                        z3="1.520853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.308946"
                        y3="-0.234273"
                        z3="-1.995052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.185714"
                        y3="1.183219"
                        z3="1.862313"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.557498"
                        y3="-1.287978"
                        z3="-1.659349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.002441"
                        y3="-0.584377"
                        z3="0.273277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-18-17(23)19(21-13-20-18)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,24,16,17,22,23,12,13,20,21,6,14,18,11,8,15,7,9,10,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2/rA:40SNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s6;s3s4s7;s1s5s7;s2s3;s8;s8;s1;s14;s12;s13;s4s5;s16s17;s15;s15;s20;s21;s22s23;s6;s6;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
