<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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="Cl"
                        id="a1"
                        x3="-3.0198"
                        y3="-0.0699"
                        z3="-0.0028"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6940"
                        y3="-1.1758"
                        z3="0.0007"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6660"
                        y3="-1.1602"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3653"
                        y3="-0.0047"
                        z3="0.0004"/>
                  <atom elementType="C" id="a5" x3="0.7334" y3="1.2226" z3="0.0006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8539"
                        y3="-0.0765"
                        z3="-0.0024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6504"
                        y3="1.2384"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3104"
                        y3="0.0261"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.2938"
                        y3="2.1512"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.2572"
                        y3="0.4101"
                        z3="-0.8961"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.2608"
                        y3="0.4153"
                        z3="0.8869"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.1975"
                        y3="-1.1162"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.1872"
                        y3="2.1811"
                        z3="0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C5H5ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">123.5199</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/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/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-31190.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=000227254.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000227254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">35 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">3 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 2 3 4 4 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">8 3 4 8 5 6 7 9 10 11 12 8 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7121 1.3601 1.3499 1.35 1.3804 1.4903 1.3839 1.0846 1.0946 1.0947 1.095 1.3803 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">3 2 2 2 5 4 4 7 4 4 4 10 10 11 5 5 8 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">4 8 5 6 6 7 9 9 10 11 12 11 12 12 8 13 13 3 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">119.1651 119.1681 122.9351 117.0608 120.004 117.8967 121.6469 120.4564 110.3734 110.3717 111.0488 109.0635 107.955 107.9483 117.9106 120.3125 121.7768 115.2964 121.779 122.9244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">4 3 3 2 2 2 2 6 6 2 2 2 5 5 5 4 4 9 9 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">3 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">8 5 6 1 7 7 9 7 9 10 11 12 10 11 12 8 13 8 13 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">0.0136 -0.0037 -179.9075 179.8193 -0.0141 -0.0062 -179.9596 179.8948 -0.0585 119.4709 -119.8947 -0.2167 -60.4359 60.1986 179.8766 0.0059 -179.9407 179.9599 0.0132 -179.8187 0.0041 0.1271 179.9499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1953 NPrTT= 9773 LenC2= 1857 LenP2D= 6844.</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= 98 RedAO= T EigKep= 2.19D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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 4 out of a maximum of 66</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="33">0.00894 0.01678 0.02166 0.02319 0.02329 0.02332 0.02350 0.02351 0.07310 0.07467 0.13480 0.16000 0.16000 0.16030 0.16261 0.17229 0.22783 0.25000 0.25343 0.25858 0.28555 0.34248 0.34283 0.34326 0.34750 0.35448 0.35538 0.45367 0.46824 0.48994 0.51023 0.53781 0.55085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.47720568D-05 EMin= 8.93808835D-03</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">0.00154368 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">3.43195 2.61073 2.60599 2.55608 2.69402 2.85297 2.65026 2.06887 2.08980 2.08974 2.08039 2.67470 2.06478 2.08860 2.06988 2.12599 2.01631 2.14089 2.07220 2.10250 2.10848 1.94131 1.94142 1.90764 1.87397 1.89908 1.89939 2.02717 2.13927 2.11675 2.02724 2.07342 2.18253 -0.00004 0.00003 -3.14141 3.14152 0.00003 -0.00001 3.14154 3.14142 -0.00021 2.09476 -2.10030 -0.00255 -1.04668 1.04144 3.13920 0.00000 3.14153 -3.14155 -0.00002 -3.14150 -0.00001 0.00015 -3.14154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">0.00016 0.00110 -0.00112 -0.00189 -0.00057 -0.00002 -0.00041 -0.00016 -0.00016 -0.00015 -0.00007 -0.00018 -0.00010 -0.00054 0.00029 0.00033 0.00020 -0.00053 -0.00010 0.00004 0.00006 -0.00007 -0.00006 0.00030 0.00012 -0.00015 -0.00015 0.00003 -0.00010 0.00006 0.00023 -0.00021 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00469 0.00152 0.00010 -0.00242 -0.00012 -0.00020 -0.00034 -0.00009 -0.00011 -0.00012 -0.00025 -0.00035 -0.00044 -0.00066 -0.00051 0.00017 -0.00091 0.00074 0.00025 -0.00100 0.00075 0.00021 0.00019 -0.00052 -0.00058 0.00035 0.00037 -0.00094 0.00149 -0.00055 0.00033 -0.00202 0.00169 0.00003 -0.00009 0.00001 -0.00005 0.00005 0.00008 0.00012 -0.00003 0.00001 0.00022 -0.00025 -0.00002 0.00032 -0.00015 0.00008 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">-0.00091 0.00164 -0.00198 -0.00255 -0.00079 0.00002 -0.00080 -0.00030 -0.00032 -0.00030 -0.00001 0.00009 0.00004 -0.00193 0.00131 0.00157 0.00101 -0.00258 -0.00060 0.00069 -0.00009 -0.00047 -0.00041 0.00186 0.00133 -0.00116 -0.00121 0.00025 -0.00112 0.00087 0.00080 -0.00020 -0.00060 -0.00005 0.00018 -0.00004 0.00023 -0.00011 -0.00014 -0.00014 0.00010 0.00010 -0.00030 0.00078 0.00023 -0.00052 0.00056 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00020 0.00014 -0.00021 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">0.00378 0.00316 -0.00188 -0.00497 -0.00090 -0.00018 -0.00114 -0.00039 -0.00044 -0.00042 -0.00026 -0.00026 -0.00041 -0.00259 0.00080 0.00175 0.00009 -0.00184 -0.00035 -0.00031 0.00067 -0.00026 -0.00023 0.00134 0.00075 -0.00081 -0.00085 -0.00069 0.00037 0.00032 0.00113 -0.00222 0.00109 -0.00003 0.00009 -0.00003 0.00018 -0.00006 -0.00006 -0.00002 0.00007 0.00011 -0.00008 0.00054 0.00022 -0.00020 0.00042 0.00009 -0.00003 0.00002 -0.00007 -0.00002 -0.00015 0.00009 -0.00020 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.43573 2.61389 2.60411 2.55111 2.69312 2.85279 2.64912 2.06848 2.08936 2.08932 2.08013 2.67444 2.06437 2.08601 2.07068 2.12774 2.01640 2.13905 2.07185 2.10219 2.10915 1.94104 1.94119 1.90898 1.87472 1.89828 1.89854 2.02648 2.13964 2.11707 2.02837 2.07120 2.18362 -0.00007 0.00012 -3.14144 -3.14149 -0.00003 -0.00007 3.14153 3.14149 -0.00010 2.09468 -2.09977 -0.00233 -1.04688 1.04186 3.13929 -0.00003 3.14156 3.14156 -0.00004 3.14153 0.00008 -0.00005 -3.14150</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">0.001893 0.000373 0.004601 0.001544</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.073489e-05</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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 2 3 4 4 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">8 3 4 8 5 6 7 9 10 11 12 8 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8161 1.3815 1.379 1.3526 1.4256 1.5097 1.4025 1.0948 1.1059 1.1058 1.1009 1.4154 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0002|-DE/DX =    0.0011|-DE/DX =   -0.0011|-DE/DX =   -0.0019|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">3 2 2 2 5 4 4 7 4 4 4 10 10 11 5 5 8 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">4 8 5 6 6 7 9 9 10 11 12 11 12 12 8 13 13 3 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">119.668 118.5952 121.8101 115.526 122.6639 118.7285 120.4643 120.8072 111.2287 111.2349 109.2997 107.3706 108.8095 108.8269 116.1485 122.5709 121.2806 116.1521 118.7982 125.0497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">4 3 3 2 2 2 2 6 6 2 2 2 5 5 5 4 4 9 9 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">8 5 6 1 7 7 9 7 9 10 11 12 10 11 12 8 13 8 13 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">-0.0021 0.0016 -179.9897 -180.004 0.0016 -0.0005 179.9972 179.9901 -0.0121 120.0209 -120.3385 -0.146 -59.9703 59.6703 179.8628 0.0 179.9965 180.0022 -0.0012 180.0052 -0.0006 0.0086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-3.0198"
                                 y3="-0.0699"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.6940"
                                 y3="-1.1758"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.6660"
                                 y3="-1.1602"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3653"
                                 y3="-0.0047"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.7334" y3="1.2226" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8539"
                                 y3="-0.0765"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6504"
                                 y3="1.2384"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3104"
                                 y3="0.0261"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.2938"
                                 y3="2.1512"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.2572"
                                 y3="0.4101"
                                 z3="-0.8961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.2608"
                                 y3="0.4153"
                                 z3="0.8869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.1975"
                                 y3="-1.1162"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.1872"
                                 y3="2.1811"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H5ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">123.5199</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 3.874963 0.000000 2.594060 1.360090 0.000000 4.385586 1.349859 2.336955 0.000000 3.969519 2.398724 2.763342 1.380421 0.000000 5.873704 2.423559 3.682949 1.490333 2.486803 0.000000 2.706607 2.763290 2.398651 2.368194 1.383890 3.742872 0.000000 1.712098 2.337131 1.350022 2.675877 2.368276 4.165565 1.380316 0.000000 4.851849 3.380635 3.847881 2.157085 1.084595 2.719662 2.147817 3.361236 0.000000 6.358389 3.144729 4.320031 2.134258 2.798891 1.094591 4.093923 4.670734 2.772873 0.000000 6.361833 3.147286 4.322759 2.134292 2.797322 1.094664 4.093873 4.672433 2.769397 1.783011 0.000000 6.304726 2.504209 3.863751 2.142986 3.397319 1.095008 4.511150 4.650378 3.781531 1.770918 1.770901 0.000000 2.902660 3.848076 3.381706 3.360503 2.146492 4.628958 1.084822 2.158519 2.481180 4.867493 4.867134 5.486144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.7825620 1.0251880 0.8756389</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.95208 -9.94676 -9.90382 -9.20337 -7.02892 -7.01540 -7.01424 -0.96748 -0.84507 -0.78826 -0.75249 -0.67234 -0.62393 -0.58210 -0.50161 -0.48149 -0.42965 -0.42539 -0.40597 -0.38728 -0.37858 -0.35312 -0.32355 -0.29624 -0.29271 -0.26951 -0.25137 -0.19657</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.10170 -0.07061 0.01216 0.05372 0.08282 0.09350 0.11698 0.13606 0.15728 0.17952 0.18301 0.18977 0.21433 0.22619 0.23130 0.26294 0.27015 0.27881 0.33063 0.33153 0.34033 0.35053 0.35516 0.35922 0.40941 0.43002 0.43684 0.44942 0.49972 0.54068 0.54306 0.57041 0.57883 0.62650 0.63752 0.64954 0.67985 0.69408 0.71938 0.74988 0.82400 0.87861 0.90461 0.91130 0.93468 1.04562 1.06374 1.12124 1.14497 1.25456 1.32963 1.34673 1.44806 5.85753 5.88002 5.89053 8.83944 22.27719 22.46426 22.55375 22.63051 22.71354 31.44248 31.52514 217.75492</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="98">O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-100.72223 -14.04676 -14.04514 -10.00276 -9.96440 -9.95208 -9.94676 -9.90382 -9.20337 -7.02892 -7.01540 -7.01424 -0.96748 -0.84507 -0.78826 -0.75249 -0.67234 -0.62393 -0.58210 -0.50161 -0.48149 -0.42965 -0.42539 -0.40597 -0.38728 -0.37858 -0.35312 -0.32355 -0.29624 -0.29271 -0.26951 -0.25137 -0.19657 -0.10170 -0.07061 0.01216 0.05372 0.08282 0.09350 0.11698 0.13606 0.15728 0.17952 0.18301 0.18977 0.21433 0.22619 0.23130 0.26294 0.27015 0.27881 0.33063 0.33153 0.34033 0.35053 0.35516 0.35922 0.40941 0.43002 0.43684 0.44942 0.49972 0.54068 0.54306 0.57041 0.57883 0.62650 0.63752 0.64954 0.67985 0.69408 0.71938 0.74988 0.82400 0.87861 0.90461 0.91130 0.93468 1.04562 1.06374 1.12124 1.14497 1.25456 1.32963 1.34673 1.44806 5.85753 5.88002 5.89053 8.83944 22.27719 22.46426 22.55375 22.63051 22.71354 31.44248 31.52514 217.75492</array>
                     <matrix cols="98"
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-0.05981 -0.02993 0.03348 -0.15193 -0.01067 -0.02062 0.00480 -0.01499 -0.00002 0.00010 -0.00002 -0.00046 0.00000 -0.00013 -0.00034 -0.00004 -0.00041 -0.00009 0.00000 0.00004 0.00924 0.02112 0.04493 -0.04917 -0.04211 -0.07648 -0.08384 -0.08563 0.10131 -0.18543 -0.00099 -0.11182 -0.00022 -0.10160 -0.07305 0.00006 0.00019 -0.01533 0.01741 0.00002 -0.05427 0.00010 -0.00014 -0.06537 0.00057 0.06676 -0.01717 -0.03951 -0.02114 0.07999 -0.01552 0.00057 -0.05330 -0.09910 0.10674 -0.00040 0.00000 -0.02716 0.12975 0.04370 -0.00280 0.03351 0.00062 -0.16062 -0.01306 -0.00007 0.00792 -0.04584 -0.00017 -0.12947 -0.00230 -0.09473 -0.08808 -0.00272 -0.03122 0.01546 -0.00042 0.00041 -0.04015 -0.00349 0.02635 -0.09319 -0.18139 0.12617 -0.00018 -0.24012 -0.47169 0.00140 0.14807 -0.94204 0.30264 -0.91641 -0.42301 -0.45201 0.00006 -0.00587 0.01869 0.03483 0.02598 0.01164 0.00450 -0.00023 0.01203 -0.00356 0.00612 0.00637 0.00009 -0.00096 -0.00090 0.00183 -0.00121 0.00079 0.00057 -0.00042 0.00254 0.00013 0.00000 -0.00072 0.00560 -0.01283 0.00078 0.00552 -0.00932 0.00393 -0.01452 -0.02199 0.03508 -0.09914 -0.00054 -0.06636 -0.00038 -0.13210 -0.08363 0.00016 0.00008 -0.00101 0.04300 0.00009 -0.07699 -0.00005 -0.00035 -0.35753 0.00333 0.43526 -0.55181 -0.21544 -0.01814 0.76233 -0.50133 0.00825 -0.07994 -0.28299 0.85022 -0.00514 -0.00159 0.63369 1.15400 0.32004 -0.02027 1.61340 0.01210 -2.86660 -0.34755 0.00269 -0.12217 -0.44153 -0.98973 -1.55893 -0.03927 -1.69175 0.28973 -0.23778 -2.60907 0.95052 -0.03119 -0.00916 1.01011 1.07081 -0.33500 -0.25070 0.21801 -1.08842 -0.95791 0.97915 1.57855 -0.00304 -0.97579 2.47239 -0.90143 2.89271 2.14676 1.52605 -0.00033 0.08881 -0.03864 -0.19793 -0.05335 -0.09173 -0.03514 -0.00596 -0.04248 0.10188 -0.01470 -0.03970</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  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">3   N  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">4   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">5   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">6   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">7   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">8   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">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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="98">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">0.74383 1.22402 0.97459 1.00958 1.09607 0.90414 1.78272 1.80397 1.80198 0.22818 0.22659 0.22742 0.67715 0.94610 0.91327 0.49494 0.94805 0.94638 1.16005 0.82991 0.91702 0.79635 0.88636 1.13188 0.81903 0.02035 0.25176 0.26603 1.16000 0.82999 0.91182 0.77503 0.90431 1.11997 0.82261 0.01139 0.21569 0.26306 1.17438 0.81403 0.77714 0.30710 0.93715 0.89347 0.75630 -0.09384 0.04671 0.21611 1.17434 0.81406 0.76107 0.48296 0.93753 0.95539 0.75157 0.02193 0.14262 0.21451 1.17414 0.81431 0.72665 0.70839 0.86884 0.96051 0.93164 0.12450 0.25980 0.19645 1.17435 0.81411 0.76124 0.44671 0.94204 0.94388 0.75500 0.00982 0.06638 0.20821 1.17431 0.81408 0.76763 0.53570 0.83833 0.93333 0.83639 -0.03183 0.14093 0.23955 0.51641 0.22457 0.51069 0.25476 0.51068 0.25498 0.50776 0.22608 0.51367 0.21891</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2669 4.7103 -0.0036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.4313 -55.5172 -53.4752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3179 -0.0049 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7100 -2.3760 -0.3340 -0.3179 -0.0049 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.2572 18.8669 0.0572 17.0066 4.0214 0.0015 17.1698 -2.1007 0.0192 -0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1254.6951 -280.8417 -61.0942 -5.0410 -0.0434 -6.5233 -0.0036 -0.1614 -0.0146 -260.3977 -223.6959 -60.6844 0.0187 -0.0221 1.2217</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="Cl"
                                 id="a1"
                                 x3="-3.128511"
                                 y3="-0.071877"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.714169"
                                 y3="-1.184538"
                                 z3="-0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.66737"
                                 y3="-1.183658"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.397515"
                                 y3="0.013277"
                                 z3="-0.000901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.71759"
                                 y3="1.266305"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.903228"
                                 y3="-0.096728"
                                 z3="-0.001813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.684853"
                                 y3="1.272257"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3140"
                                 y3="0.004383"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.282276"
                                 y3="2.204234"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.339636"
                                 y3="0.388548"
                                 z3="-0.894569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.34116"
                                 y3="0.393266"
                                 z3="0.887573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.19041"
                                 y3="-1.159502"
                                 z3="0.000566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.269151"
                                 y3="2.195534"
                                 z3="0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H5ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">123.5199</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.000526 0.000000 2.700606 1.381540 0.000000 4.526827 1.379029 2.386714 0.000000 4.072251 2.450845 2.814327 1.425615 0.000000 6.031790 2.444444 3.732370 1.509726 2.575825 0.000000 2.788935 2.827208 2.455977 2.433370 1.402457 3.840371 0.000000 1.816112 2.350958 1.352617 2.711530 2.391612 4.218441 1.415390 0.000000 4.963439 3.436061 3.908827 2.193986 1.094797 2.814589 2.176736 3.402939 0.000000 6.546067 3.188549 4.396384 2.170553 2.905998 1.105875 4.216379 4.754448 2.885884 0.000000 6.546675 3.190517 4.398041 2.170606 2.904152 1.105841 4.215335 4.754884 2.882317 1.782149 0.000000 6.411839 2.476367 3.857855 2.142401 3.464012 1.100893 4.575054 4.652348 3.867259 1.794434 1.794601 0.000000 2.932298 3.918985 3.432358 3.445774 2.193310 4.760590 1.092632 2.191610 2.551442 5.030619 5.028934 5.580676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.5414192 0.9722068 0.8314534</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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1953 NPrTT= 9773 LenC2= 1851 LenP2D= 6782.</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= 98 RedAO= T EigKep= 2.38D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13.</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">-762.425449418023</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.451113280121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025663862099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.521928039812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070814759690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.525174776388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003246736577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.549517093324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024342316935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550791413650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001274320326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550865171226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073757576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550890387117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025215891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550892902881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002515764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827392863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065510018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827572870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827529849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827625446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827630077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827630407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827630465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827630465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.550827630466</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">-762.550827630</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">7.604555910153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.598335717011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.747902209924e+02</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=12736646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48564 IEndB=       48564 NGot=   498073600 MDV=   486256511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   486256511 LenY=   486246466</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=   4851 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">8.91882340e-01 1.85317477e+00 -1.43485723e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">17 7 7 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046220928 0.000671829 -0.000007765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992426 -0.019717838 0.000086974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004973266 -0.014081522 0.000027638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026623831 -0.007962441 -0.000121779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051090 0.022454846 0.000037106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006711966 -0.007199108 0.000132885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004153495 0.030058962 0.000010298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024316289 -0.017655114 -0.000097541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948593 0.004745353 0.000013238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004511687 0.004351113 -0.004116975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004522546 0.004365126 0.004021414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275684 -0.004368130 -0.000005812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968025 0.004336925 0.000020319</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046220928</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012636192</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">-762.560184264606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560295781899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111517292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560258617037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037164862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560313976374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055359337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315626780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001650406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315691741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315722419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315722931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315723017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315723061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560315723049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-762.560315723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.598457830558e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.578972970202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.655230246811e+02</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=12736646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48564 IEndB=       48564 NGot=   498073600 MDV=   486256511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   486256511 LenY=   486246466</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=   4851 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="98">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="98">O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="98">-100.717037 -14.054467 -14.052281 -10.011867 -9.976069 -9.962192 -9.957341 -9.912687 -9.195962 -7.021964 -7.008141 -7.007275 -0.956302 -0.819261 -0.780924 -0.745106 -0.671299 -0.619536 -0.579867 -0.494797 -0.475614 -0.429246 -0.417380 -0.399026 -0.381612 -0.381386 -0.357746 -0.313365 -0.295210 -0.287061 -0.272179 -0.252906 -0.205043 -0.107581 -0.080347 -0.029234 0.039252 0.077407 0.089981 0.104055 0.128974 0.147445 0.171959 0.171996 0.175131 0.206111 0.219407 0.232864 0.262665 0.267564 0.271232 0.317554 0.330149 0.335394 0.339638 0.349266 0.351829 0.401304 0.406933 0.428657 0.441748 0.489491 0.521509 0.534771 0.546217 0.556291 0.622279 0.633654 0.642469 0.680547 0.682946 0.721696 0.752515 0.826444 0.865889 0.891484 0.908602 0.926588 1.025089 1.046387 1.116104 1.138199 1.237833 1.313499 1.340168 1.433282 5.861976 5.884724 5.895759 8.786152 22.271265 22.451533 22.531455 22.613634 22.678105 31.439360 31.505881 217.686357</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="98">137.016855 22.046701 22.046961 15.955841 15.955873 15.954963 15.954728 15.955548 21.398166 20.478745 20.497476 20.498274 1.943430 2.281296 1.793316 2.437072 1.702834 1.701858 1.764506 1.426859 1.433520 1.679375 1.075751 1.606779 1.461613 1.123847 1.199341 1.759911 1.326383 2.211556 2.112908 1.954698 2.165909 1.768951 1.719852 2.880272 2.000928 1.224957 1.220616 1.521068 1.167922 1.243428 1.535979 1.103203 2.084114 1.477425 1.349999 1.199473 1.329856 1.369267 1.369426 2.354521 1.414278 1.610018 1.862895 1.443946 2.053436 2.830090 1.448943 1.918633 2.389984 2.587808 2.862558 2.059270 3.298348 2.415632 2.047086 2.278926 2.010808 3.149219 2.427739 3.022694 2.451138 2.454188 2.607930 2.994854 2.846072 2.817007 3.435749 2.528268 2.701402 2.697318 2.652606 2.965970 4.114600 3.924902 16.517806 16.517858 16.577016 34.855068 57.409623 57.409965 57.400784 57.386947 57.386581 80.091626 80.042690 561.910389</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.598457830558D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT267.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 02:42:44 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl N N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.051030 -0.078747 -0.013874 0.171449 -0.255987 -0.765230 -0.121728 -0.248406 0.259019 0.234555 0.234339 0.266161 0.267419</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="28">-9.96219 -9.95734 -9.91269 -9.19596 -7.02196 -7.00814 -7.00728 -0.95630 -0.81926 -0.78092 -0.74511 -0.67130 -0.61954 -0.57987 -0.49480 -0.47561 -0.42925 -0.41738 -0.39903 -0.38161 -0.38139 -0.35775 -0.31336 -0.29521 -0.28706 -0.27218 -0.25291 -0.20504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.10758 -0.08035 -0.02923 0.03925 0.07741 0.08998 0.10406 0.12897 0.14744 0.17196 0.17200 0.17513 0.20611 0.21941 0.23286 0.26267 0.26756 0.27123 0.31755 0.33015 0.33539 0.33964 0.34927 0.35183 0.40130 0.40693 0.42866 0.44175 0.48949 0.52151 0.53477 0.54622 0.55629 0.62228 0.63365 0.64247 0.68055 0.68295 0.72170 0.75251 0.82644 0.86589 0.89148 0.90860 0.92659 1.02509 1.04639 1.11610 1.13820 1.23783 1.31350 1.34017 1.43328 5.86198 5.88472 5.89576 8.78615 22.27126 22.45153 22.53146 22.61363 22.67811 31.43936 31.50588 217.68636</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="98">O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-100.71704 -14.05447 -14.05228 -10.01187 -9.97607 -9.96219 -9.95734 -9.91269 -9.19596 -7.02196 -7.00814 -7.00728 -0.95630 -0.81926 -0.78092 -0.74511 -0.67130 -0.61954 -0.57987 -0.49480 -0.47561 -0.42925 -0.41738 -0.39903 -0.38161 -0.38139 -0.35775 -0.31336 -0.29521 -0.28706 -0.27218 -0.25291 -0.20504 -0.10758 -0.08035 -0.02923 0.03925 0.07741 0.08998 0.10406 0.12897 0.14744 0.17196 0.17200 0.17513 0.20611 0.21941 0.23286 0.26267 0.26756 0.27123 0.31755 0.33015 0.33539 0.33964 0.34927 0.35183 0.40130 0.40693 0.42866 0.44175 0.48949 0.52151 0.53477 0.54622 0.55629 0.62228 0.63365 0.64247 0.68055 0.68295 0.72170 0.75251 0.82644 0.86589 0.89148 0.90860 0.92659 1.02509 1.04639 1.11610 1.13820 1.23783 1.31350 1.34017 1.43328 5.86198 5.88472 5.89576 8.78615 22.27126 22.45153 22.53146 22.61363 22.67811 31.43936 31.50588 217.68636</array>
                        <matrix cols="98"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="98">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00136 0.00000 0.00010 0.00270 0.02174 0.00688 0.02394 -0.00709 0.00735 -0.00680 0.00065 -0.00855 0.00589 0.00000 0.00547 0.00243 -0.00004 -0.00029 0.00000 0.00000 -0.00025 -0.00082 0.00000 -0.00049 0.00000 0.00000 -0.01044 0.00000 -0.00127 -0.00063 0.00017 0.00258 -0.00255 0.00303 0.00030 -0.00415 0.00024 0.00436 0.00000 0.00001 -0.00273 -0.00603 0.00404 -0.00002 -0.00102 0.00224 -0.00004 0.00297 0.00206 0.00000 0.00231 0.00828 -0.01220 0.00096 0.00001 -0.00260 0.00493 -0.00207 -0.00370 0.00000 0.00001 0.00471 -0.00059 0.00327 0.00544 0.00705 -0.00118 -0.00020 0.00214 -0.02215 0.00005 -0.00928 0.00604 0.00923 -0.00064 0.00693 0.00547 0.00000 0.00110 -0.00465 0.11071 -0.00048 0.00033 -0.00019 -0.00024 0.00020 -0.00046 0.00030 -1.51585 0.67118 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.32930 0.00387 0.00000 0.00028 0.00808 0.06530 0.02067 0.07202 -0.02138 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                           <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">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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="98">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">0.74385 1.22399 0.97486 1.01007 1.09549 0.91386 1.78135 1.80368 1.80212 0.22888 0.22701 0.22777 0.65165 0.93777 0.91081 0.54092 0.96557 0.96725 1.16015 0.82984 0.92193 0.81768 0.86960 1.11420 0.81708 0.03499 0.25678 0.27645 1.16006 0.82995 0.91504 0.79123 0.88879 1.11510 0.82356 0.00863 0.21299 0.26670 1.17449 0.81407 0.77743 0.35217 0.92282 0.87304 0.74143 -0.08626 0.03227 0.22060 1.17442 0.81411 0.76129 0.50822 0.92387 0.94086 0.74237 0.01643 0.14123 0.22342 1.17418 0.81434 0.72521 0.72111 0.85582 0.95790 0.92710 0.12313 0.25500 0.20056 1.17441 0.81415 0.76328 0.46986 0.93058 0.93048 0.74592 0.00915 0.05727 0.21471 1.17446 0.81411 0.76390 0.57272 0.79518 0.91638 0.81774 -0.01686 0.13207 0.23882 0.51164 0.23622 0.50572 0.25923 0.50575 0.25935 0.50463 0.22846 0.50847 0.22196</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl N N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.006899 -0.098686 -0.012039 0.177934 -0.246218 -0.754341 -0.109810 -0.208514 0.252144 0.235047 0.234903 0.266913 0.269566</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">1.07539479e+00 1.85151148e+00 -6.60234463e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7334 4.7061 -0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4423</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.9685 -55.2613 -54.0467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4380 -0.0041 -0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4570 -1.8358 -0.6212 -0.4380 -0.0041 -0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.0444 19.0470 0.0199 18.0688 4.6743 -0.0049 18.6603 -2.3140 0.0170 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1326.3031 -289.0082 -62.2896 -3.5310 0.2506 -6.2605 -0.0072 0.2572 -0.0048 -272.9079 -236.9872 -62.9082 0.0060 0.1124 1.7396</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">-762.5603157</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.056E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.869E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8267073,-1.3648654,-0.4618419,-0.3256294,-0.0030132,-0.0006022</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H5Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0753948 1.8515115 -0.0006602</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.12851054"
                        y3="-0.0718771"
                        z3="0.00102534">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000162282 0.000132940 0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.001871381 0.000527054 0.000004870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001829267 0.002085478 0.000001965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001359857 -0.000662906 -0.000008294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000264368 -0.000082571 0.000003299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016310 0.000387779 -0.000005960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000141811 -0.000186720 0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001033104 -0.001746896 -0.000010255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000067208 -0.000140671 -0.000001529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000097028 -0.000196889 0.000049583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000090596 -0.000199632 -0.000041812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000187894 0.000119352 0.000001314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000123989 -0.000036319 -0.000001504</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.71416943"
                        y3="-1.18453753"
                        z3="-0.00060216"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66736983"
                        y3="-1.18365819"
                        z3="0.00000848"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.39751529"
                        y3="0.01327668"
                        z3="-0.00090118"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71759044"
                        y3="1.26630507"
                        z3="-0.00056339"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.90322806"
                        y3="-0.09672838"
                        z3="-0.00181263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68485341"
                        y3="1.27225679"
                        z3="0.00007924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31400015"
                        y3="0.00438298"
                        z3="0.00034075"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.2822763"
                        y3="2.20423364"
                        z3="-0.00076555"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.33963556"
                        y3="0.38854777"
                        z3="-0.89456941"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.34115979"
                        y3="0.39326565"
                        z3="0.8875726"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.19040996"
                        y3="-1.15950172"
                        z3="0.00056598"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2691509"
                        y3="2.19553436"
                        z3="0.00042192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">123.5199</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H5ClN2)]</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="Cl"
                        id="a1"
                        x3="-3.12851"
                        y3="-0.07188"
                        z3="0.00103"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.71417"
                        y3="-1.18454"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66737"
                        y3="-1.18366"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.39752"
                        y3="0.01328"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71759"
                        y3="1.26631"
                        z3="-0.00056"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.90323"
                        y3="-0.09673"
                        z3="-0.00181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68485"
                        y3="1.27226"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3140"
                        y3="0.00438"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.28228"
                        y3="2.20423"
                        z3="-0.00077"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.33964"
                        y3="0.38855"
                        z3="-0.89457"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.34116"
                        y3="0.39327"
                        z3="0.88757"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.19041"
                        y3="-1.1595"
                        z3="0.00057"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.26915"
                        y3="2.19553"
                        z3="0.00042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C5H5ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">123.5199</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/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/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-31510.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=000227254-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">35 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">3 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 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">0.002081 0.000686 0.009350 0.003740</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.770052e-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">391.0438293171</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="Cl"
                                 id="a1"
                                 x3="-3.128511"
                                 y3="-0.071877"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.714169"
                                 y3="-1.184538"
                                 z3="-0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.66737"
                                 y3="-1.183658"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.397515"
                                 y3="0.013277"
                                 z3="-0.000901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.71759"
                                 y3="1.266305"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.903228"
                                 y3="-0.096728"
                                 z3="-0.001813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.684853"
                                 y3="1.272257"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3140"
                                 y3="0.004383"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.282276"
                                 y3="2.204234"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.339636"
                                 y3="0.388548"
                                 z3="-0.894569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.34116"
                                 y3="0.393266"
                                 z3="0.887573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.19041"
                                 y3="-1.159502"
                                 z3="0.000566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.269151"
                                 y3="2.195534"
                                 z3="0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H5ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">123.5199</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.000526 0.000000 2.700606 1.381539 0.000000 4.526827 1.379030 2.386714 0.000000 4.072251 2.450845 2.814326 1.425615 0.000000 6.031791 2.444445 3.732371 1.509726 2.575825 0.000000 2.788936 2.827208 2.455977 2.433370 1.402456 3.840371 0.000000 1.816113 2.350958 1.352617 2.711530 2.391612 4.218440 1.415391 0.000000 4.963439 3.436062 3.908827 2.193986 1.094797 2.814589 2.176736 3.402939 0.000000 6.546068 3.188550 4.396385 2.170554 2.905999 1.105874 4.216379 4.754448 2.885885 0.000000 6.546676 3.190518 4.398042 2.170607 2.904153 1.105842 4.215335 4.754884 2.882318 1.782149 0.000000 6.411840 2.476368 3.857856 2.142402 3.464012 1.100894 4.575054 4.652348 3.867260 1.794434 1.794602 0.000000 2.932298 3.918985 3.432358 3.445773 2.193310 4.760590 1.092632 2.191610 2.551442 5.030619 5.028934 5.580677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H5ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.752378"
                                 y3="-0.070181"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.083545"
                                 y3="-1.205917"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.297964"
                                 y3="-1.196734"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.774078"
                                 y3="-0.01223"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.101696"
                                 y3="1.244861"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.279103"
                                 y3="-0.131283"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.300686"
                                 y3="1.259242"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.937442"
                                 y3="-0.004828"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.672009"
                                 y3="2.17938"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.718832"
                                 y3="0.351326"
                                 z3="0.892702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.71956"
                                 y3="0.356106"
                                 z3="-0.88944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.559891"
                                 y3="-1.195763"
                                 z3="-0.002422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.879425"
                                 y3="2.186014"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H5ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">123.5199</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.5414184 0.9722068 0.8314533</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= 1953 NPrTT= 9773 LenC2= 1851 LenP2D= 6782.</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= 98 RedAO= T EigKep= 2.38D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13.</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">-762.449697302501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.470247765607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020550463106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.533694017454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063446251846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.535146751791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001452734337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.559119805986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023973054195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560245070559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001125264573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560327715594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082645035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560355458747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027743153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560358390548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002931801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318423049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039967499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318543345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318519211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318636044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318643242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318643626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318643718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318643723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.560318643731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-762.560318644</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">7.598457838923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.578972935501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.655230036480e+02</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=12736806.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48724 IEndB=       48724 NGot=   402653184 MDV=   390835935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   390835935 LenY=   390825890</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=   4851 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 402652952 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=12720474.</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= 4851 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.23D+02 9.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 7.60D+01 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 4.52D-01 1.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 8.81D-04 6.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 2.22D-07 6.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 2.71D-11 8.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 5.66D-15 8.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 192 with 42 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 73.80 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">116.553 -0.706 69.278 -0.004 0.000 35.578</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">218.452 -0.220 157.263 -0.007 0.002 53.737</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">PT197.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 02:43:52 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-100.71704 -14.05447 -14.05228 -10.01187 -9.97607 -9.96219 -9.95734 -9.91269 -9.19596 -7.02196 -7.00814 -7.00727 -0.95630 -0.81926 -0.78092 -0.74511 -0.67130 -0.61954 -0.57987 -0.49480 -0.47561 -0.42925 -0.41738 -0.39903 -0.38161 -0.38139 -0.35775 -0.31336 -0.29521 -0.28706 -0.27218 -0.25291 -0.20504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.10758 -0.08035 -0.02923 0.03925 0.07741 0.08998 0.10406 0.12897 0.14744 0.17196 0.17200 0.17513 0.20611 0.21941 0.23286 0.26267 0.26756 0.27123 0.31755 0.33015 0.33539 0.33964 0.34927 0.35183 0.40130 0.40693 0.42866 0.44175 0.48949 0.52151 0.53477 0.54622 0.55629 0.62228 0.63365 0.64247 0.68055 0.68294 0.72169 0.75251 0.82644 0.86589 0.89148 0.90860 0.92659 1.02509 1.04639 1.11610 1.13820 1.23783 1.31350 1.34017 1.43328 5.86198 5.88472 5.89576 8.78615 22.27126 22.45153 22.53145 22.61363 22.67811 31.43936 31.50588 217.68636</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl N N C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.006895 -0.098682 -0.012043 0.177935 -0.246229 -0.754338 -0.109806 -0.208515 0.252148 0.235046 0.234902 0.266912 0.269564</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.006895 -0.098682 -0.012043 0.177935 0.005918 -0.017478 0.159758 -0.208515</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">-1.08649862e+00 1.84501905e+00 2.31595221e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.16552835e+02 -7.05918251e-01 6.92782210e+01 -4.16304917e-03 -1.05515516e-04 3.55775832e+01</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">0.0004 0.0029 0.0031 1.3033 4.1441 24.3962 83.2363 103.8862 239.3238</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|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="33">83.1916 103.8742 239.3237 287.2367 365.6450 370.0117 388.0027 475.9304 610.5216 626.6192 736.2121 788.8871 827.7507 965.9762 974.6067 983.7339 1035.1999 1049.5064 1114.3760 1138.0065 1226.0788 1306.4541 1357.5658 1397.0197 1455.4245 1468.0380 1512.2533 1552.2741 2986.6165 3065.7309 3119.6930 3147.9313 3182.0740</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">1.2925 2.6092 5.2153 3.7583 7.2088 3.9674 5.4861 3.3906 7.7459 6.7107 5.2654 6.9699 1.3633 1.9389 1.3236 3.3186 4.1809 1.5578 7.0360 1.3772 2.4841 3.3592 2.9641 1.2675 1.1500 1.0456 3.7534 6.1091 1.0380 1.0976 1.0984 1.0913 1.0983</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0053 0.0166 0.1760 0.1827 0.5678 0.3200 0.4866 0.4525 1.7011 1.5525 1.6814 2.5557 0.5503 1.0660 0.7408 1.8922 2.6398 1.0110 5.1480 1.0508 2.2002 3.3781 3.2186 1.4575 1.4352 1.3277 5.0573 8.6729 5.4552 6.0780 6.2982 6.3718 6.5525</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.3382 0.8949 0.3734 1.1714 3.3432 11.9666 0.2366 1.5047 0.3493 14.8047 0.0007 8.8173 31.8013 12.6302 0.1073 2.1826 32.1660 9.5270 71.8223 15.3440 2.2117 4.5126 116.3389 33.5303 22.8641 17.3667 22.2125 2.4566 14.2248 15.0054 5.2031 5.7739 2.2483</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">17 7 7 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.08 0.12 -0.47 0.40 -0.12 0.47 0.41 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.03 0.08 0.43 0.01 -0.08 -0.42 0.01 0.00 0.00 0.71 0.00 0.00 -0.11 0.01 0.20 0.00 -0.08 -0.12 0.00 -0.03 -0.20 0.00 0.01 -0.07 0.00 0.07 -0.10 0.00 -0.01 0.28 0.00 0.04 -0.19 0.00 -0.02 -0.21 0.00 0.11 -0.08 0.00 0.13 0.42 0.00 0.13 0.42 0.00 -0.34 0.37 0.00 0.11 -0.23 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.46 -0.27 -0.08 -0.21 0.27 0.08 -0.21 0.00 0.00 -0.32 0.00 0.00 -0.45 0.30 0.05 0.00 -0.20 0.14 0.00 -0.16 -0.03 0.00 -0.21 0.15 0.00 -0.03 0.06 0.00 -0.24 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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:molmass">128.01413</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -8.2E-4 -1.0E-5 8.2E-4 1.0 -1.0E-5 1.0E-5 1.0E-5 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermalfe"
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               </property>
               <property>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.432</scalar>
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-0.00000379 0.00000019 -0.00000010 -0.00022386 -0.00006342 0.00008061 0.02375773</array>
                  <array dataType="xsd:double" dictRef="cc:forces" size="39">0.00016334 -0.00013352 -0.00000301 -0.00186027 -0.00052630 -0.00000491 0.00183514 -0.00208112 -0.00000198 0.00135437 0.00066789 0.00000836 -0.00027430 0.00008105 -0.00000325 0.00002376 -0.00039072 0.00000508 -0.00014397 0.00018757 -0.00000556 -0.00103898 0.00174165 0.00001058 0.00006874 0.00013896 0.00000150 0.00009642 0.00019707 -0.00004913 0.00009040 0.00019999 0.00004201 -0.00019183 -0.00011907 -0.00000122 -0.00012281 0.00003657 0.00000153</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.128511"
                        y3="-0.071877"
                        z3="0.001025">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000163339 0.000133522 0.000003013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.001860270 0.000526300 0.000004911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.001835139 0.002081119 0.000001978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.001354367 -0.000667889 -0.000008356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000274298 -0.000081046 0.000003247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023756 0.000390720 -0.000005083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000143973 -0.000187567 0.000005562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.001038981 -0.001741649 -0.000010578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000068743 -0.000138957 -0.000001502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000096418 -0.000197067 0.000049129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000090402 -0.000199987 -0.000042010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000191826 0.000119068 0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000122814 -0.000036569 -0.000001528</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.714169"
                        y3="-1.184538"
                        z3="-0.000602"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66737"
                        y3="-1.183658"
                        z3="0.000008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.397515"
                        y3="0.013277"
                        z3="-0.000901"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71759"
                        y3="1.266305"
                        z3="-0.000563"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.903228"
                        y3="-0.096728"
                        z3="-0.001813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.684853"
                        y3="1.272257"
                        z3="0.000079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3140"
                        y3="0.004383"
                        z3="0.000341"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.282276"
                        y3="2.204234"
                        z3="-0.000766"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.339636"
                        y3="0.388548"
                        z3="-0.894569"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.34116"
                        y3="0.393266"
                        z3="0.887573"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.19041"
                        y3="-1.159502"
                        z3="0.000566"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.269151"
                        y3="2.195534"
                        z3="0.000422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">123.5199</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,8,1,2,3/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3C3CC3C3HHHHH/rB:;s2;s2;s4;s4;s5;s1s3s7;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
