<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-5.82621"
                        y3="0.93976"
                        z3="-0.5784"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.65543"
                        y3="-1.41776"
                        z3="-1.76829"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.60452"
                        y3="0.59325"
                        z3="0.08689"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77733"
                        y3="-1.90885"
                        z3="0.45707"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00073"
                        y3="1.34189"
                        z3="0.36626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59243"
                        y3="-2.50692"
                        z3="0.91656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.21637"
                        y3="-1.46059"
                        z3="-0.01218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22816"
                        y3="-3.00569"
                        z3="0.38283"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46164"
                        y3="-0.80654"
                        z3="0.61155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.46992"
                        y3="1.42511"
                        z3="0.97702"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.06929"
                        y3="0.60713"
                        z3="-1.3402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.27318"
                        y3="-4.20377"
                        z3="1.19376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.91229"
                        y3="0.94756"
                        z3="1.16533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7435"
                        y3="1.95509"
                        z3="-1.98566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.08309"
                        y3="-1.13143"
                        z3="-0.66163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.93792"
                        y3="0.05686"
                        z3="-0.36461"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.35987"
                        y3="1.28523"
                        z3="0.06192"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.31709"
                        y3="-0.04531"
                        z3="-0.56808"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.21348"
                        y3="2.40495"
                        z3="0.2673"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.12334"
                        y3="1.06662"
                        z3="-0.34082"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.58145"
                        y3="2.29267"
                        z3="0.07122"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.69513"
                        y3="2.63951"
                        z3="0.50627"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2774"
                        y3="-3.36905"
                        z3="1.02664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4692"
                        y3="-2.09061"
                        z3="1.93498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.46952"
                        y3="-0.6685"
                        z3="-0.25395"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.46464"
                        y3="-1.91837"
                        z3="-0.98945"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.33436"
                        y3="-3.29993"
                        z3="-0.69956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.35799"
                        y3="-1.43433"
                        z3="0.4269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.34233"
                        y3="-0.74749"
                        z3="1.7162"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.47251"
                        y3="2.45935"
                        z3="0.56436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9624"
                        y3="1.48601"
                        z3="1.9659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15512"
                        y3="0.38958"
                        z3="-1.43859"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.53518"
                        y3="-0.19692"
                        z3="-1.89489"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.35141"
                        y3="-3.98554"
                        z3="2.26413"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39788"
                        y3="-5.06314"
                        z3="1.0818"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2668"
                        y3="-4.5240"
                        z3="0.85242"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.11256"
                        y3="-1.64611"
                        z3="1.37877"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.43517"
                        y3="0.85024"
                        z3="0.20656"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.48316"
                        y3="1.65602"
                        z3="1.77579"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.96149"
                        y3="-0.02522"
                        z3="1.66542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.68267"
                        y3="2.20716"
                        z3="-1.85906"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.32959"
                        y3="2.7722"
                        z3="-1.55171"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.95051"
                        y3="1.93081"
                        z3="-3.06143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.75293"
                        y3="-0.98782"
                        z3="-0.9082"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.7944"
                        y3="3.35586"
                        z3="0.58557"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.61706"
                        y3="0.58943"
                        z3="0.0143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.23627"
                        y3="3.1509"
                        z3="0.23288"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.78298"
                        y3="2.45031"
                        z3="0.60248"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.54105"
                        y3="3.30942"
                        z3="-0.35589"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.35919"
                        y3="3.15787"
                        z3="1.42052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6543999999998</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/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/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-15866.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=000208614.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208614</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">20 15 9 10 11 8 15 37 17 22 46 7 8 23 24 9 25 26 12 27 28 29 13 30 31 14 32 33 34 35 36 38 39 40 41 42 43 16 17 18 19 20 44 21 45 21 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.724 1.2205 1.5017 1.4944 1.5009 1.4898 1.3962 1.0154 1.3954 1.4784 1.0344 1.5319 1.5475 1.1066 1.1071 1.5387 1.1152 1.1074 1.5311 1.1267 1.1098 1.1126 1.531 1.1135 1.1132 1.5296 1.1118 1.1133 1.0952 1.0961 1.0983 1.0964 1.0957 1.0949 1.0977 1.0952 1.0958 1.4936 1.423 1.3978 1.4229 1.3921 1.0927 1.3865 1.0868 1.4024 1.0915 1.1084 1.1027 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 10 8 8 15 17 17 22 7 7 7 8 8 23 6 6 6 9 9 25 4 4 4 6 6 12 3 3 3 7 7 28 3 3 3 13 13 30 3 3 3 14 14 32 8 8 8 34 34 35 10 10 10 38 38 39 11 11 11 41 41 42 2 2 4 15 15 17 5 5 16 16 16 20 17 17 21 1 1 18 19 19 20 5 5 5 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">10 11 11 15 37 37 22 46 46 8 23 24 23 24 24 9 25 26 25 26 26 6 12 27 12 27 27 7 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 4 16 16 17 18 18 16 19 19 20 44 44 21 45 45 18 21 21 20 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">111.461 111.732 112.4498 121.1859 117.2949 120.7273 120.9502 118.506 113.0077 111.722 109.8972 110.2549 109.2017 109.897 105.6859 111.9752 110.1093 110.1209 109.1453 110.6109 104.6226 109.9083 109.1902 107.6834 110.9886 109.415 109.5914 109.3661 113.0986 107.9148 110.2283 109.7694 106.3679 116.4365 107.3146 107.1915 109.4572 109.7141 106.2279 110.0841 112.6295 108.5718 110.0665 108.9057 106.4485 112.6494 111.0354 111.0852 107.4452 107.2897 107.0699 111.6803 110.9595 112.0638 107.226 107.4044 107.2526 111.0716 112.1044 110.763 107.4668 107.5108 107.7234 121.2753 124.5758 114.1409 120.9219 118.5267 120.4985 119.7698 121.4351 118.6115 119.2921 120.1259 120.5808 120.5141 119.9653 119.5197 119.3907 119.1097 121.4987 119.5774 120.4812 119.9413 108.6265 113.1773 110.3536 107.9833 107.8853 108.6572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 37 37 37 8 8 37 37 22 22 46 46 17 17 17 46 46 46 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 6 6 6 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 2 2 4 4 15 15 18 18 15 15 17 17 5 5 16 16 16 16 44 44 17 17 45 45 1 1 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 15 15 15 15 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">7 28 29 7 28 29 13 30 31 13 30 31 14 32 33 14 32 33 6 12 27 6 12 27 2 16 2 16 16 19 16 19 48 49 50 48 49 50 9 25 26 9 25 26 9 25 26 4 12 27 4 12 27 4 12 27 3 28 29 3 28 29 3 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 5 19 5 19 20 44 20 44 21 45 21 45 1 21 1 21 20 47 20 47 19 47 19 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">160.0688 -76.6771 40.7008 -73.1747 50.0795 167.4573 60.7671 -176.2315 -62.4742 -65.5966 57.4048 171.1621 160.3141 -76.441 41.1841 -73.4683 49.7766 167.4017 98.1207 -139.9137 -20.9923 -71.757 50.2086 169.1301 8.4591 -170.5568 177.9909 -1.025 165.743 -19.2518 18.1459 -166.8489 -171.9925 -52.0777 69.9272 -22.7631 97.1518 -140.8434 171.3888 49.7635 -65.0995 -67.2316 171.1431 56.2801 48.8749 -72.7504 172.3866 -68.2416 170.8692 49.8047 169.9771 49.0879 -71.9767 54.4767 -66.4125 172.523 -150.7289 84.3325 -32.5125 -28.5513 -153.4899 89.6651 86.0356 -38.903 -155.7481 -64.8661 174.5692 55.5341 56.4458 -64.119 176.8459 177.4064 56.8417 -62.1934 56.556 176.1301 -64.005 -65.3249 54.2492 174.1141 178.48 -61.9459 57.9191 -52.7675 67.4754 -172.1685 -177.4983 -57.2554 63.1007 66.1583 -173.5988 -53.2426 -93.2739 84.0948 85.7046 -96.9267 -7.9393 176.9149 174.7439 -0.402 -177.7838 1.8204 -0.4035 179.2007 -174.2541 5.4111 0.8073 -179.5274 -179.4965 0.8364 0.9011 -178.766 -0.4002 179.7484 179.9331 0.0817 179.8963 -0.2515 -0.4357 179.4165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 18528 NPrTT= 91496 LenC2= 16021 LenP2D= 49180.</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= 284 RedAO= T EigKep= 4.90D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 40 out of a maximum of 270</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="144">0.00147 0.00196 0.00317 0.00331 0.00354 0.00364 0.00418 0.00468 0.00508 0.00636 0.00712 0.00820 0.01015 0.01159 0.01544 0.01719 0.01901 0.01974 0.02063 0.02077 0.02107 0.02155 0.02159 0.02204 0.02852 0.03528 0.03746 0.03896 0.03981 0.04115 0.04169 0.04676 0.04778 0.04950 0.04970 0.05341 0.05395 0.05426 0.05441 0.05494 0.05505 0.05584 0.05611 0.05676 0.06149 0.06444 0.06964 0.07520 0.08281 0.08578 0.09374 0.09494 0.10040 0.11917 0.12283 0.12839 0.13029 0.13277 0.14888 0.15535 0.15547 0.15900 0.15979 0.15986 0.16001 0.16007 0.16013 0.16024 0.16029 0.16075 0.16097 0.16149 0.16242 0.16273 0.16340 0.17427 0.19100 0.19714 0.20398 0.20704 0.21914 0.22364 0.22682 0.22822 0.23083 0.23628 0.24250 0.24557 0.24873 0.24977 0.25923 0.26901 0.28464 0.28587 0.29274 0.29409 0.29755 0.29827 0.30469 0.31157 0.31517 0.32238 0.32291 0.32307 0.32382 0.32389 0.32534 0.32660 0.32804 0.32908 0.32974 0.33173 0.33227 0.33391 0.33448 0.33789 0.33940 0.33969 0.34104 0.34143 0.34160 0.34191 0.34232 0.34286 0.34373 0.34497 0.34634 0.34979 0.35211 0.35987 0.36792 0.37809 0.38634 0.40975 0.41507 0.44163 0.44781 0.45763 0.46046 0.46515 0.48043 0.48277 0.87313 0.89370</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.18672772D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194718 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="260">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000091 0.000010 0.009871 0.001947</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">-1.025834e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">20 15 9 10 11 8 15 37 17 22 46 7 8 23 24 9 25 26 12 27 28 29 13 30 31 14 32 33 34 35 36 38 39 40 41 42 43 16 17 18 19 20 44 21 45 21 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8304 1.291 1.4841 1.4849 1.4844 1.4803 1.3827 1.0207 1.3776 1.4586 1.0362 1.5439 1.552 1.1094 1.112 1.5457 1.1057 1.1072 1.5449 1.1049 1.1214 1.1085 1.5556 1.1055 1.1074 1.5405 1.1211 1.1054 1.1075 1.105 1.1038 1.1054 1.1061 1.1056 1.1044 1.105 1.1056 1.4951 1.4519 1.4218 1.4349 1.3996 1.0948 1.4024 1.0933 1.4113 1.0942 1.1019 1.1098 1.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 10 8 8 15 17 17 22 7 7 7 8 8 23 6 6 6 9 9 25 4 4 4 6 6 12 3 3 3 7 7 28 3 3 3 13 13 30 3 3 3 14 14 32 8 8 8 34 34 35 10 10 10 38 38 39 11 11 11 41 41 42 2 2 4 15 15 17 5 5 16 16 16 20 17 17 21 1 1 18 19 19 20 5 5 5 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">10 11 11 15 37 37 22 46 46 8 23 24 23 24 24 9 25 26 25 26 26 6 12 27 12 27 27 7 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 4 16 16 17 18 18 16 19 19 20 44 44 21 45 45 18 21 21 20 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">113.6175 112.9009 115.0013 123.2467 117.0669 119.5755 124.0168 114.196 121.7195 113.78 109.6384 109.9494 107.7708 109.2384 106.1642 111.9311 110.5276 108.894 108.405 110.5773 106.3596 111.1072 110.0068 105.0532 111.8509 108.9212 109.6681 113.1018 112.192 107.6342 108.9714 108.334 106.3065 116.6927 108.2596 107.1412 109.1165 109.0147 106.1052 113.4555 111.995 107.2439 109.3489 108.2406 106.2121 111.2995 110.4034 110.7677 107.6335 108.3041 108.3176 111.7353 110.0437 111.3986 107.6645 108.0219 107.817 110.0913 112.3365 110.0363 108.2881 108.5551 107.42 120.0709 121.879 118.0454 119.8718 121.2691 118.8588 120.8041 120.9569 118.2386 120.8941 120.8555 118.215 121.6647 119.4735 118.8574 119.4297 119.4198 121.148 119.1225 120.4738 120.3995 108.7208 112.3156 112.0975 107.8421 107.8309 107.8557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 37 37 37 8 8 37 37 22 22 46 46 17 17 17 46 46 46 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 6 6 6 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 2 2 4 4 15 15 18 18 15 15 17 17 5 5 16 16 16 16 44 44 17 17 45 45 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 15 15 15 15 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">7 28 29 7 28 29 13 30 31 13 30 31 14 32 33 14 32 33 6 12 27 6 12 27 2 16 2 16 16 19 16 19 48 49 50 48 49 50 9 25 26 9 25 26 9 25 26 4 12 27 4 12 27 4 12 27 3 28 29 3 28 29 3 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 5 19 5 19 20 44 20 44 21 45 21 45 1 21 1 21 20 47 20 47 19 47 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">150.2375 -86.0016 30.6048 -76.491 47.2698 163.8762 67.5985 -168.9055 -54.8607 -64.6641 58.832 172.8767 167.2548 -68.3589 47.7869 -60.1457 64.2407 -179.6136 113.141 -122.4476 -4.4886 -63.0072 61.4042 179.3632 -3.0568 177.713 172.9993 -6.231 -178.1252 1.6456 4.8286 -175.4007 179.3532 -61.3854 60.2401 -3.8144 115.4471 -122.9275 -178.7573 60.2989 -56.1913 -58.0028 -178.9466 64.5632 58.3551 -62.5887 -179.0789 -61.7158 174.9229 53.5372 176.4885 53.1273 -68.2585 61.5604 -61.8009 176.8133 -178.4156 56.0726 -59.1855 -56.25 178.2382 62.9801 59.9818 -65.5301 179.2118 -63.8875 176.6458 56.667 60.0932 -59.3735 -179.3523 -178.9534 61.5799 -58.3989 61.9859 -178.4647 -58.9408 -61.0684 58.481 178.0049 -176.5348 -56.9854 62.5385 -52.7414 68.0238 -172.3492 -178.5488 -57.7835 61.8435 66.1554 -173.0794 -53.4524 -13.001 166.7815 166.2145 -14.003 2.7948 -176.9821 -176.993 3.2301 177.8794 -4.3224 -2.336 175.4623 178.1589 -1.072 -2.0645 178.7045 179.5625 0.1481 1.7075 -177.707 -0.0936 -179.355 179.1419 -0.1194 -178.3176 0.9443 1.0969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.826206"
                                 y3="0.939759"
                                 z3="-0.578398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.655427"
                                 y3="-1.417764"
                                 z3="-1.768291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.604519"
                                 y3="0.593254"
                                 z3="0.086887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.777329"
                                 y3="-1.908854"
                                 z3="0.457068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000726"
                                 y3="1.341886"
                                 z3="0.366262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.592434"
                                 y3="-2.506921"
                                 z3="0.916564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.216368"
                                 y3="-1.460588"
                                 z3="-0.012184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.228159"
                                 y3="-3.005686"
                                 z3="0.382831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.461638"
                                 y3="-0.80654"
                                 z3="0.611547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.46992"
                                 y3="1.425112"
                                 z3="0.977019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.069293"
                                 y3="0.607125"
                                 z3="-1.340199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.273177"
                                 y3="-4.203771"
                                 z3="1.193755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.912293"
                                 y3="0.947563"
                                 z3="1.165327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.743496"
                                 y3="1.95509"
                                 z3="-1.985656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.083094"
                                 y3="-1.131431"
                                 z3="-0.661629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.937919"
                                 y3="0.056859"
                                 z3="-0.364606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.359867"
                                 y3="1.285232"
                                 z3="0.061924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.317093"
                                 y3="-0.045311"
                                 z3="-0.568082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.213476"
                                 y3="2.404954"
                                 z3="0.267302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.123337"
                                 y3="1.066616"
                                 z3="-0.34082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.581453"
                                 y3="2.292667"
                                 z3="0.071218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.695134"
                                 y3="2.639511"
                                 z3="0.506269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2774"
                                 y3="-3.369046"
                                 z3="1.026638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.469202"
                                 y3="-2.090606"
                                 z3="1.934976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.469524"
                                 y3="-0.668499"
                                 z3="-0.25395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.46464"
                                 y3="-1.918367"
                                 z3="-0.989448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.334356"
                                 y3="-3.299933"
                                 z3="-0.699557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.357995"
                                 y3="-1.434332"
                                 z3="0.426903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.342332"
                                 y3="-0.747493"
                                 z3="1.716195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.472506"
                                 y3="2.459345"
                                 z3="0.564359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.962401"
                                 y3="1.486009"
                                 z3="1.965901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.15512"
                                 y3="0.389582"
                                 z3="-1.43859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.535175"
                                 y3="-0.196916"
                                 z3="-1.894892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.351413"
                                 y3="-3.985537"
                                 z3="2.264127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.397878"
                                 y3="-5.063136"
                                 z3="1.081804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.266804"
                                 y3="-4.523995"
                                 z3="0.852419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.11256"
                                 y3="-1.646113"
                                 z3="1.378772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.435172"
                                 y3="0.850237"
                                 z3="0.206556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.483158"
                                 y3="1.656015"
                                 z3="1.775789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.96149"
                                 y3="-0.025221"
                                 z3="1.665424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.682665"
                                 y3="2.207158"
                                 z3="-1.859057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.329594"
                                 y3="2.772203"
                                 z3="-1.55171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.950505"
                                 y3="1.93081"
                                 z3="-3.061432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.752934"
                                 y3="-0.987816"
                                 z3="-0.9082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.794401"
                                 y3="3.355858"
                                 z3="0.585572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.617057"
                                 y3="0.58943"
                                 z3="0.014302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.236267"
                                 y3="3.150897"
                                 z3="0.23288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.782979"
                                 y3="2.450306"
                                 z3="0.602478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.541046"
                                 y3="3.309424"
                                 z3="-0.355886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.359186"
                                 y3="3.15787"
                                 z3="1.42052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6543999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.529630 8.010860 3.955690 0.000000 5.176279 1.220486 5.050597 1.396195 2.889381 3.397222 3.378842 2.514580 4.730869 6.329063 5.479975 3.679360 7.522993 5.880105 0.000000 3.992993 2.406165 5.586608 2.426138 2.437992 4.547280 4.436772 3.824884 5.554597 6.688234 6.110742 4.832476 8.047352 6.205607 1.493647 0.000000 4.525212 3.339478 5.012443 3.270730 1.395365 4.881282 4.509376 4.586588 5.284364 5.902828 5.648146 5.708861 7.363140 5.539459 2.537793 1.423015 0.000000 2.695574 3.226235 6.981795 3.312722 3.715540 5.689214 5.738573 4.715598 6.922585 8.073850 7.455235 5.446309 9.443096 7.474158 2.485791 1.397842 2.449079 0.000000 3.989213 4.602644 6.096218 4.550546 2.458169 6.247640 5.885919 5.937167 6.529863 6.792023 6.729743 6.949699 8.304129 6.384647 3.827100 2.447200 1.422886 2.814185 0.000000 1.724036 4.498468 7.754145 4.548166 4.193284 6.857202 6.832761 6.003568 7.870677 8.701108 8.266140 6.704896 10.148720 8.085910 3.765290 2.407535 2.801207 1.392142 2.410089 0.000000 2.700236 5.070771 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2.610323 0.000000 8.779292 3.254538 2.960753 3.550051 4.305586 2.177159 1.107360 2.840292 2.189372 4.366577 3.012648 4.181518 4.974226 4.198997 3.648719 4.865642 5.098557 6.092153 6.492711 7.261700 7.443995 5.112981 2.490809 3.093997 1.758802 0.000000 7.479451 2.380005 5.144839 2.123376 4.774281 2.196241 2.719860 1.126687 4.209025 6.499219 5.442911 2.184182 7.254819 6.394650 2.590947 4.067367 4.947119 4.893151 6.322341 6.250318 6.870577 6.071340 2.599990 3.113055 2.900279 2.555557 0.000000 10.505469 5.472984 2.189621 5.157289 5.166900 3.006417 2.186333 4.418896 1.109807 2.914031 2.715427 5.450285 2.938458 4.205500 5.557167 6.518333 6.342175 7.862973 7.612478 8.875648 8.777919 5.478964 2.903735 3.324170 3.064853 2.413531 4.575921 0.000000 9.600733 5.345370 2.126262 4.461588 4.165832 2.607132 2.182566 4.071286 1.112640 2.556961 3.421258 5.028987 3.127518 4.600933 5.038437 5.732169 5.383239 7.075233 6.550131 7.953522 7.738690 4.465801 2.912406 2.315261 2.719397 3.076003 4.625876 1.779211 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.7427 -0.3064 3.5659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7667</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.4117 -129.0709 -146.8967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2006 -3.7902 -3.3522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9519 11.3889 -6.4369 2.2006 -3.7902 -3.3522</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">91.4843 -34.2640 27.4183 -15.2768 -18.7732 11.3270 1.7878 -11.2363 19.1326 -1.9714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9771.2435 -3031.0268 -901.8540 266.0785 -282.0474 77.5133 189.0934 -270.5644 143.7204 -2022.0353 -1719.6093 -696.4047 95.8072 -91.9506 63.7473</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="-4.589522"
                                 y3="0.736247"
                                 z3="3.282884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.687725"
                                 y3="-0.485768"
                                 z3="-1.773142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.422321"
                                 y3="0.295485"
                                 z3="0.731371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.664844"
                                 y3="-1.550307"
                                 z3="0.284389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.829668"
                                 y3="1.876957"
                                 z3="-1.977916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.655525"
                                 y3="-2.435777"
                                 z3="0.578536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.365423"
                                 y3="-1.100101"
                                 z3="0.269311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 z3="-3.051794">
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                                 id="a50"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6543999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.649998 5.147143 3.732520 7.385443 7.248525 6.615167 8.396033 9.451499 9.379211 7.354739 10.883253 9.701777 4.354235 2.859643 2.477564 2.448256 1.402387 1.411299 0.000000 6.964896 3.950058 7.858577 5.717813 1.458643 7.439452 6.793116 6.683927 8.001145 8.981463 7.884209 7.834792 10.403394 7.834169 4.357910 3.828474 2.504723 4.978943 2.931990 5.173567 4.334251 0.000000 8.528302 4.576618 4.183592 3.436584 6.982629 1.109438 2.183067 2.165813 2.789349 5.248416 4.649052 2.726507 5.612447 6.123197 4.459306 5.778601 6.893267 6.240932 8.141169 7.587265 8.449941 8.287038 0.000000 7.106680 4.576090 4.175723 2.763744 6.634087 1.112009 2.188994 2.186946 2.798040 5.009364 5.119457 2.820116 5.620380 6.465063 3.985995 4.985461 6.226870 5.123862 7.284094 6.371402 7.355925 7.998501 1.776041 0.000000 6.949072 3.394767 2.740271 2.752553 4.881590 2.191672 1.105713 2.858769 2.165914 3.899380 3.567417 4.309163 5.064234 4.552134 3.107681 3.974741 4.760434 4.615319 5.858623 5.735483 6.285055 6.051255 3.104575 2.551298 0.000000 8.367984 3.354746 2.803301 3.387782 5.317724 2.171802 1.107249 2.801957 2.195090 4.249910 2.906660 4.208946 5.104293 4.101535 3.655137 4.898387 5.573749 5.797053 6.867781 7.031185 7.508054 6.405388 2.534947 3.096233 1.771522 0.000000 7.455836 2.315503 5.215441 2.064376 4.928523 2.177581 2.783657 1.104931 4.222762 6.567502 5.429506 2.181018 7.354260 6.590279 2.528361 4.013644 4.988839 4.813566 6.352631 6.194276 6.866982 6.247934 2.539357 3.093498 3.128330 2.536375 0.000000 9.680949 5.789737 2.171946 5.056135 7.717707 2.768619 2.184949 4.221176 1.121432 2.999148 2.682840 5.178551 3.149784 4.193005 5.786390 6.923852 7.775137 7.482487 8.937305 8.675790 9.345732 8.808019 2.530486 3.094843 3.091061 2.564398 4.408397 0.000000 8.442382 5.765628 2.104292 4.617353 7.366925 2.778584 2.167047 4.235507 1.108515 2.514765 3.392510 5.246304 3.147012 4.629604 5.409906 6.252620 7.158080 6.561898 8.130199 7.614350 8.340903 8.495373 3.112909 2.555281 2.497669 3.094820 4.745813 1.784514 0.000000 10.373126 7.517711 2.110862 7.229016 8.278962 5.873441 4.549708 7.115653 3.411396 1.105524 2.737664 8.419615 2.183668 2.678285 7.467382 8.035515 8.387193 8.586222 9.168740 9.349567 9.623365 8.928849 6.197491 5.950612 4.491482 4.862203 7.267475 3.976052 3.531556 0.000000 9.279422 7.132337 2.097720 6.320042 8.129189 4.901341 3.869180 6.234104 2.664652 1.107384 3.420735 7.388150 2.183719 3.999220 6.817518 7.364917 7.974661 7.676814 8.733105 8.469354 8.967151 9.004676 5.298413 4.693755 3.786738 4.554809 6.635570 3.357717 2.246324 1.768529 0.000000 11.286568 6.683609 2.169459 6.761416 8.147183 4.919782 3.758653 6.088030 2.839069 2.843522 1.121066 7.276016 2.915725 2.185002 7.045368 8.105978 8.561363 8.947968 9.710440 10.035691 10.390697 8.894317 4.763005 5.476096 4.370543 3.488663 5.889466 2.597653 3.720571 3.195222 3.848398 0.000000 10.031469 5.015570 2.097130 5.442737 6.417546 4.082843 2.748129 4.929645 2.598843 3.423231 1.105383 6.284590 4.149236 2.158922 5.500521 6.560165 6.919428 7.541557 8.119997 8.634575 8.901278 7.167846 4.181485 4.839777 3.205240 2.133969 4.573057 2.786451 3.663520 3.721582 4.189086 1.780624 0.000000 6.737971 4.734091 6.665422 2.785091 6.961343 2.834226 4.301881 2.203772 5.298586 7.624130 7.387680 1.107544 8.193859 8.729975 4.067845 5.022129 6.421891 4.928527 7.450068 6.212368 7.372996 8.414000 3.075689 2.636144 4.565093 4.797375 3.110104 5.401075 5.187668 8.539132 7.317151 7.709202 6.849182 0.000000 8.222426 4.673139 6.581393 3.438142 7.217372 2.813711 4.229642 2.190501 5.225675 7.698999 6.970926 1.105023 8.115274 8.368996 4.488239 5.766670 7.008033 6.060978 8.231112 7.430184 8.422124 8.602284 2.515329 3.183597 4.821161 4.373537 2.535560 5.042056 5.430649 8.617965 7.643644 7.129144 6.301137 1.785835 0.000000 6.932791 3.901428 7.296824 2.718362 6.197328 3.526196 4.776443 2.194249 6.067804 8.476382 7.748263 1.103845 9.158179 8.992525 3.543648 4.604840 5.848040 4.811814 6.979233 6.126128 7.107218 7.596454 3.747185 3.828514 5.003671 4.897078 2.519995 6.174623 6.237980 9.292737 8.319329 8.127548 6.991839 1.792496 1.790603 0.000000 4.752333 3.228413 5.689466 1.020697 4.796775 2.827734 3.477367 2.146634 4.710220 6.659913 6.551683 2.790645 7.680447 7.583345 2.084890 2.627785 4.044746 2.538661 4.974543 3.861879 4.915860 6.234637 3.811359 2.672633 3.049406 4.050404 2.980699 5.342833 4.596489 7.342679 6.241325 7.229958 6.043288 2.681409 3.818376 3.090490 0.000000 12.046692 8.503814 2.908944 8.101424 9.845871 6.090127 5.077948 7.517264 3.633554 2.217082 2.935984 8.581981 1.105447 3.453767 8.586964 9.486569 10.038195 10.073983 11.025944 11.052146 11.500918 10.621210 5.948374 6.244720 5.553614 5.269979 7.612077 3.420085 3.895097 2.553951 3.115424 2.390124 3.946267 8.742808 8.454254 9.564131 8.309151 0.000000 11.724098 9.175672 3.516361 8.439788 10.360424 6.556200 5.645304 8.041663 4.134272 2.196099 4.159429 9.052067 1.106136 4.577875 9.019861 9.732153 10.343139 10.098653 11.170744 10.948361 11.458053 11.174796 6.572085 6.413274 5.913840 6.133243 8.352785 4.179462 3.910879 2.512178 2.501936 3.941488 5.182158 9.004847 9.047407 10.070776 8.434755 1.785394 0.000000 11.098620 8.139975 2.882038 7.272759 9.701905 5.124548 4.448645 6.656190 2.911761 2.212923 3.568727 7.537978 1.105557 4.553824 8.002430 8.902882 9.676782 9.287981 10.649319 10.297903 10.940101 10.669901 4.967754 5.026909 4.975810 4.960271 6.979885 2.637942 2.750446 3.112362 2.557917 3.198174 4.372464 7.519154 7.422614 8.587642 7.325367 1.788988 1.787220 0.000000 10.284555 6.172909 2.742901 6.778159 6.593807 5.951350 4.412948 6.745174 4.064882 3.325661 2.182142 8.235432 4.432820 1.104432 6.541952 7.142818 7.122127 8.090528 8.017823 8.871635 8.843157 6.966077 6.342310 6.465779 4.259068 4.112479 6.494884 4.657048 4.768779 2.823335 4.052028 3.104556 2.536087 8.677299 8.471067 8.881783 7.217417 4.276709 5.110217 5.169364 0.000000 11.611325 7.622877 2.892412 7.944463 8.316771 6.622652 5.171676 7.690233 4.307304 2.854299 2.210848 9.073406 3.406146 1.104968 7.940520 8.648755 8.777911 9.496283 9.684605 10.325585 10.416312 8.748315 6.796826 7.042447 5.272609 4.991044 7.517937 4.611565 4.919916 2.220854 3.837130 2.539345 3.097848 9.444338 9.153186 9.853550 8.319829 2.962864 3.952091 4.315470 1.790702 0.000000 11.742779 6.895244 3.469467 7.661900 7.639251 6.499628 5.075776 7.320413 4.631048 4.094155 2.182304 8.716007 4.673327 1.105589 7.484168 8.317101 8.337359 9.367149 9.373919 10.276565 10.286026 7.984145 6.606770 7.170363 5.274048 4.523805 6.900409 4.820818 5.523565 3.738176 5.074736 2.531428 2.452293 9.280488 8.738402 9.375339 8.235053 4.104076 5.441634 5.348739 1.794217 1.781778 0.000000 2.886241 4.046314 7.250639 2.600599 4.644177 4.782646 5.262523 3.956332 6.459450 8.117761 8.150859 4.314264 9.274201 8.986829 2.781183 2.194711 3.476606 1.094771 3.911323 2.146195 3.424248 5.963961 5.765518 4.542775 4.595572 5.772505 4.603918 7.204073 6.259857 8.665875 7.578866 8.942896 7.654788 4.084559 5.415621 4.203259 1.958417 9.963193 9.933296 9.008339 8.439724 9.710791 9.652453 0.000000 4.961253 5.027048 8.720585 5.904798 2.691319 8.005135 7.564347 7.234547 8.731867 9.627423 9.153849 8.206710 11.122366 9.209356 4.734748 3.471369 2.190416 3.911162 1.093281 3.412582 2.154507 2.582602 9.018248 8.237400 6.617436 7.542601 7.172275 9.676536 8.915280 9.621570 9.351298 10.215993 8.600451 8.483497 9.175641 7.936436 6.014919 11.572417 11.753857 11.333696 8.266972 9.987213 9.617019 5.004194 0.000000 6.545926 1.769936 6.491823 3.768158 1.036233 5.419804 4.963246 4.564529 6.335816 7.774080 6.556940 5.721645 9.073079 6.892447 2.428908 2.565257 2.035106 3.973724 3.343622 4.743062 4.509917 2.188788 6.209332 6.073628 4.386312 4.541746 4.066560 7.031118 6.877326 7.958500 7.819525 7.473043 5.716308 6.385399 6.437414 5.535292 4.474199 9.303075 9.947387 9.164217 6.221907 7.889108 7.093662 4.704938 3.710646 0.000000 2.937086 6.232594 9.541959 6.212645 4.617393 8.423593 8.263002 7.686689 9.349357 10.258174 10.300027 8.389391 11.711345 10.542300 5.448245 3.953759 3.468586 3.437497 2.172614 2.179854 1.094163 4.976456 9.497961 8.339580 7.269895 8.547548 7.959417 10.328059 9.244484 10.371897 9.728194 11.331974 9.868529 8.353014 9.467489 8.125923 5.920115 12.356057 12.225808 11.804901 9.638858 11.210447 11.141663 4.318954 2.484981 5.475177 0.000000 7.977003 4.070355 7.827297 6.106713 2.091338 7.588343 6.864263 6.871469 8.041366 9.012736 7.645413 8.058305 10.375684 7.521607 4.765389 4.548249 3.383494 5.819331 4.006970 6.163972 5.406960 1.101945 8.334529 8.270362 6.247520 6.312298 6.279428 8.764952 8.661405 8.927764 9.169805 8.607136 6.870405 8.747506 8.715218 7.838209 6.753457 10.479104 11.192758 10.671392 6.711610 8.478277 7.524105 6.735155 3.679070 2.363567 6.076298 0.000000 6.966416 4.607746 8.916972 6.314279 2.142144 8.237431 7.721947 7.341802 8.988825 10.041471 8.967303 8.356008 11.466094 8.941941 4.941536 4.244932 2.874265 5.242839 2.954830 5.254007 4.283439 1.109843 9.088479 8.766425 6.981099 7.355119 6.919706 9.785709 9.448069 10.007610 10.023129 9.966394 8.226633 8.919425 9.158280 7.988223 6.786144 11.704413 12.235354 11.701875 8.075393 9.858096 9.076799 6.255471 2.405207 2.913561 4.784174 1.787587 0.000000 6.995890 4.626129 7.756171 6.175414 2.138904 7.785597 6.991826 7.203759 8.057360 8.746138 7.844115 8.441822 10.224094 7.636660 4.885172 4.219203 2.863412 5.240117 2.958517 5.266049 4.296450 1.109101 8.684307 8.265467 6.151793 6.688097 6.860617 8.944820 8.492705 8.582706 8.732587 8.906182 7.255917 8.940195 9.235293 8.304137 6.586010 10.470758 10.915045 10.581771 6.676883 8.462497 7.850320 6.265777 2.418042 2.945749 4.806373 1.786858 1.793519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2905394 0.1034467 0.0969881</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= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 18528 NPrTT= 91496 LenC2= 15286 LenP2D= 46017.</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= 284 RedAO= T EigKep= 4.76D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50.</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">-1362.33343531641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.38760150584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054166189433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.65790356563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270302059792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.07833104527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.579572520361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.64718369280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.568852647526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.82443855912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177254866324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83000599879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005567439674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83086013334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000854134545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117687063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316737292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83120773171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030861080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117690890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030822812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117420557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002703324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117779979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003594218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117771048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117784878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117785444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117785466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117785465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.83117785467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1362.83117785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.357641149207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.208558879931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.480579733784e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264026 IEndB=      264026 NGot=   939524096 MDV=   120329386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329386 LenY=   120248289</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=  40470 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">2.25935833e+00 -1.20553296e-01 1.40294162e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048846126 -0.003681137 -0.006827746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022056403 -0.012957891 -0.067215250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010402587 -0.009187531 0.002248785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009920697 -0.005388052 -0.010617235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014379390 0.009378415 -0.008436519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197659 -0.003705161 -0.005033708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936495 0.000111373 -0.001537070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400502 -0.003447542 -0.000551796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006899292 0.010476639 -0.001313697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009279575 0.009584095 0.000413658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009748133 -0.001065420 0.001013573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654627 -0.005790172 -0.004110850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004711814 -0.001297123 0.000108416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435016 0.000994965 -0.004124094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013888531 0.003816488 0.063122346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003306358 0.001229111 -0.000003160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420178 -0.001996873 0.007192131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211784 -0.005305862 -0.002234392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013982535 0.000766977 0.000909028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024089843 0.007574333 0.005032690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009909969 0.002006073 -0.001303118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569847 -0.007211796 0.007529150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531723 -0.002000087 -0.000824389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002408128 0.001514864 0.000958288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008629981 -0.007770666 0.002997558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179475 -0.001761476 0.000806068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003274398 0.006560932 0.011998611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003269332 -0.001570726 -0.001244471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839190 0.001599021 -0.003125714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274685 -0.003611076 0.002609435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404875 -0.000341983 -0.002809707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002032268 -0.001317925 0.000113510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497372 0.004121696 0.004316755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713051 0.003455936 0.007495928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004801645 -0.003762427 -0.000428732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003917721 -0.000498121 -0.002075690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003714922 0.003717813 0.004432748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143053 0.000184164 -0.004763500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520056 0.004812702 0.003746737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557663 -0.005909748 0.003208943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004045791 -0.001220684 0.001089170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107904 0.004596452 0.001693431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416703 0.000189956 -0.006278481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580087 -0.000897860 -0.000545238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784849 0.003648099 0.001450025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008182336 0.007155945 0.004304715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369592 0.001488987 0.000240264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004870967 -0.002088551 -0.000813392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002446388 0.002558268 -0.003987285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856623 0.002242583 0.001173273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067215250</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010177251</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">-1362.86336021814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337019141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009973267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337010656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337021932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337022981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337023164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337023181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86337023186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1362.86337023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.356882469217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.996785514062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.375251965423e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264026 IEndB=      264026 NGot=   939524096 MDV=   120329386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329386 LenY=   120248289</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=  40470 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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-100.695291 -18.734861 -14.024604 -14.004859 -13.975577 -10.005140 -9.957645 -9.954958 -9.939638 -9.928150 -9.923632 -9.923017 -9.919999 -9.911295 -9.910967 -9.909909 -9.909218 -9.897588 -9.891724 -9.882969 -9.878648 -9.877572 -9.174293 -7.000010 -6.986202 -6.986179 -0.944752 -0.855951 -0.844158 -0.824532 -0.798906 -0.750228 -0.724665 -0.697814 -0.679989 -0.676336 -0.670564 -0.645754 -0.619841 -0.600479 -0.590257 -0.564619 -0.555321 -0.539811 -0.534578 -0.525103 -0.488702 -0.486195 -0.459071 -0.444998 -0.435722 -0.428638 -0.416496 -0.410521 -0.402221 -0.401149 -0.398835 -0.392993 -0.390532 -0.381826 -0.371528 -0.361413 -0.358757 -0.357730 -0.354728 -0.347359 -0.340561 -0.336850 -0.332990 -0.331824 -0.326595 -0.322331 -0.317457 -0.311001 -0.302011 -0.296580 -0.294483 -0.293591 -0.287829 -0.281441 -0.271657 -0.263732 -0.246910 -0.236150 -0.215881 -0.208935 -0.169645 -0.148871 -0.073712 -0.025796 -0.010389 0.011016 0.053186 0.078718 0.084040 0.085815 0.092304 0.093468 0.099413 0.105211 0.108722 0.109446 0.116066 0.119303 0.124781 0.128496 0.131571 0.138622 0.142156 0.145626 0.152342 0.153595 0.157495 0.162334 0.166299 0.168400 0.170414 0.176404 0.177140 0.178571 0.179146 0.184205 0.189612 0.192307 0.201527 0.204618 0.209020 0.219695 0.221329 0.226468 0.227897 0.230463 0.236423 0.237934 0.241406 0.244747 0.250844 0.256328 0.265455 0.268378 0.274769 0.280101 0.283652 0.292520 0.292911 0.298522 0.303594 0.310798 0.319979 0.323382 0.328179 0.329276 0.338479 0.346327 0.351703 0.354893 0.361938 0.365319 0.370528 0.373945 0.382075 0.386148 0.389691 0.396540 0.399431 0.404457 0.406025 0.413577 0.420946 0.427646 0.434514 0.436420 0.443023 0.457651 0.461529 0.470730 0.479645 0.486107 0.496582 0.503315 0.513099 0.518363 0.523272 0.535810 0.544368 0.549437 0.562641 0.569284 0.613241 0.619879 0.624201 0.641410 0.648920 0.659026 0.678788 0.681891 0.693724 0.708220 0.717546 0.763329 0.772894 0.791913 0.802693 0.824194 0.828814 0.855600 0.865506 0.876858 0.884523 0.893757 0.903793 0.914605 0.940347 0.948882 0.952441 0.958472 0.965745 0.979639 0.991534 0.998252 1.006933 1.019744 1.022032 1.043305 1.049337 1.054850 1.061511 1.070491 1.072960 1.077025 1.093122 1.096914 1.107819 1.114323 1.121193 1.127039 1.140927 1.148064 1.162677 1.179561 1.183795 1.191211 1.196470 1.206831 1.222502 1.259160 1.279162 1.296711 1.317588 1.331152 1.363645 1.374608 1.431428 1.490515 1.496023 1.510072 1.549752 1.738668 5.883238 5.914524 5.918570 8.825655 22.275844 22.484291 22.504551 22.533956 22.547125 22.564107 22.570238 22.590877 22.618077 22.632936 22.644477 22.651112 22.660569 22.678212 22.691998 22.704200 22.779787 31.514504 31.546193 31.552709 41.577736 217.728814</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">137.016912 29.117676 22.045026 22.045531 22.049584 15.957441 15.956106 15.956072 15.959694 15.958247 15.953440 15.954056 15.954853 15.958489 15.959259 15.959133 15.954548 15.957564 15.956478 15.957068 15.957484 15.957092 21.398133 20.479212 20.497416 20.497602 2.396763 1.839046 2.086855 1.713309 1.982842 2.232233 1.526571 1.573801 1.473536 1.400486 1.883496 1.438093 1.710363 1.493274 1.571997 1.349879 1.472922 1.517545 1.475573 1.461384 1.361190 1.346481 1.554408 1.426577 1.224523 1.055423 1.099802 1.634962 1.379612 1.146915 1.098681 1.064210 1.255156 1.141379 1.148579 1.094481 1.715536 1.142302 1.114933 1.397069 1.581909 1.563939 1.339112 1.225936 1.168858 1.404140 1.263112 1.230453 1.201398 1.306983 1.206155 1.394509 1.245291 1.367078 1.220575 2.384546 1.857820 1.312493 1.993814 2.377169 1.659063 1.720579 1.656945 1.654878 2.623215 1.913501 1.384965 1.148458 1.047455 1.278321 1.185447 1.147972 1.189689 1.323134 1.178802 1.610026 1.522450 1.351842 1.129735 1.398533 1.265910 1.322398 1.257771 1.202712 1.180087 1.028417 1.011658 1.132349 1.279898 1.269561 1.024341 1.154313 1.035364 1.122160 1.076887 1.321262 1.295219 1.436939 1.211222 1.645253 1.316942 1.420320 1.607934 1.347802 1.493469 1.373251 1.449802 1.317697 1.307551 1.623408 1.325910 1.511518 1.426989 1.191147 1.929541 1.484879 1.363634 1.616013 1.628287 1.547004 1.491999 1.465296 1.436094 1.696429 1.681009 1.689680 1.452896 1.706480 1.496677 1.807376 1.660949 1.851400 1.944961 2.002807 1.866076 1.871555 2.331552 2.048356 2.208102 1.887893 2.330975 2.164997 2.174804 2.179891 2.433442 2.194167 2.234450 2.153891 2.376959 2.384369 1.937970 2.144403 2.415180 1.800061 1.914301 1.786754 2.082429 2.312974 2.452105 1.724611 2.244638 2.027261 2.101902 2.985889 2.025277 2.530848 2.353318 2.242274 2.703217 2.460800 2.849684 2.540690 2.761528 2.325149 2.521531 2.806727 2.590656 2.717836 2.576292 2.742488 2.948022 2.786670 2.738055 2.847727 2.907402 2.778141 2.824167 2.884360 3.053023 2.946508 2.972689 2.929972 2.862484 2.900644 2.918210 2.926382 2.833674 2.733880 2.542337 2.661932 2.624332 2.579861 2.741417 2.763415 2.644517 2.664719 2.680302 2.632829 2.645923 2.856146 2.800523 2.836129 2.597330 2.946527 2.994477 2.760640 2.807550 2.960224 2.706825 2.721325 2.916026 2.860931 2.801906 2.804793 2.891435 2.732818 2.966100 3.487225 3.746204 3.925576 3.402766 5.209780 16.519636 16.517587 16.579512 34.865622 57.410971 57.409680 57.407078 57.411529 57.392870 57.407400 57.403869 57.411884 57.404516 57.392584 57.381675 57.382925 57.385713 57.397387 57.382239 57.392523 57.382213 80.073491 80.071524 80.071861 105.843018 561.933228</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.356882469217D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22028.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 23:54:37 2017</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.033120 -0.211866 -0.124580 -0.367587 -0.381509 -0.408422 -0.359074 -0.019561 -0.359714 -0.361228 -0.309177 -0.742959 -0.711395 -0.716129 0.042540 0.189358 0.224295 -0.343974 -0.331443 -0.173874 -0.222695 -0.689777 0.201244 0.196923 0.213462 0.218727 0.246661 0.198258 0.201271 0.207278 0.216820 0.185290 0.226758 0.207699 0.223718 0.240589 0.302861 0.221243 0.224095 0.231531 0.243198 0.212499 0.220280 0.266682 0.245930 0.285998 0.247633 0.281331 0.222537 0.221373</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="83">-10.00514 -9.95765 -9.95496 -9.93964 -9.92815 -9.92363 -9.92302 -9.92000 -9.91130 -9.91097 -9.90991 -9.90922 -9.89759 -9.89172 -9.88297 -9.87865 -9.87757 -9.17429 -7.00001 -6.98620 -6.98618 -0.94475 -0.85595 -0.84416 -0.82453 -0.79891 -0.75023 -0.72466 -0.69781 -0.67999 -0.67634 -0.67056 -0.64575 -0.61984 -0.60048 -0.59026 -0.56462 -0.55532 -0.53981 -0.53458 -0.52510 -0.48870 -0.48619 -0.45907 -0.44500 -0.43572 -0.42864 -0.41650 -0.41052 -0.40222 -0.40115 -0.39884 -0.39299 -0.39053 -0.38183 -0.37153 -0.36141 -0.35876 -0.35773 -0.35473 -0.34736 -0.34056 -0.33685 -0.33299 -0.33182 -0.32659 -0.32233 -0.31746 -0.31100 -0.30201 -0.29658 -0.29448 -0.29359 -0.28783 -0.28144 -0.27166 -0.26373 -0.24691 -0.23615 -0.21588 -0.20893 -0.16964 -0.14887</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.07371 -0.02580 -0.01039 0.01102 0.05319 0.07872 0.08404 0.08581 0.09230 0.09347 0.09941 0.10521 0.10872 0.10945 0.11607 0.11930 0.12478 0.12850 0.13157 0.13862 0.14216 0.14563 0.15234 0.15359 0.15750 0.16233 0.16630 0.16840 0.17041 0.17640 0.17714 0.17857 0.17915 0.18420 0.18961 0.19231 0.20153 0.20462 0.20902 0.21970 0.22133 0.22647 0.22790 0.23046 0.23642 0.23793 0.24141 0.24475 0.25084 0.25633 0.26546 0.26838 0.27477 0.28010 0.28365 0.29252 0.29291 0.29852 0.30359 0.31080 0.31998 0.32338 0.32818 0.32928 0.33848 0.34633 0.35170 0.35489 0.36194 0.36532 0.37053 0.37395 0.38207 0.38615 0.38969 0.39654 0.39943 0.40446 0.40602 0.41358 0.42095 0.42765 0.43451 0.43642 0.44302 0.45765 0.46153 0.47073 0.47965 0.48611 0.49658 0.50332 0.51310 0.51836 0.52327 0.53581 0.54437 0.54944 0.56264 0.56928 0.61324 0.61988 0.62420 0.64141 0.64892 0.65903 0.67879 0.68189 0.69372 0.70822 0.71755 0.76333 0.77289 0.79191 0.80269 0.82419 0.82881 0.85560 0.86551 0.87686 0.88452 0.89376 0.90379 0.91461 0.94035 0.94888 0.95244 0.95847 0.96575 0.97964 0.99153 0.99825 1.00693 1.01974 1.02203 1.04330 1.04934 1.05485 1.06151 1.07049 1.07296 1.07703 1.09312 1.09691 1.10782 1.11432 1.12119 1.12704 1.14093 1.14806 1.16268 1.17956 1.18379 1.19121 1.19647 1.20683 1.22250 1.25916 1.27916 1.29671 1.31759 1.33115 1.36365 1.37461 1.43143 1.49051 1.49602 1.51007 1.54975 1.73867 5.88324 5.91452 5.91857 8.82566 22.27584 22.48429 22.50455 22.53396 22.54713 22.56411 22.57024 22.59088 22.61808 22.63294 22.64448 22.65111 22.66057 22.67821 22.69200 22.70420 22.77979 31.51450 31.54619 31.55271 41.57774 217.72881</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        y3="1.80637168"
                        z3="-2.06725095"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.67761915"
                        y3="-0.77652873"
                        z3="1.73804595"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.55970511"
                        y3="3.4998802"
                        z3="-0.70658212"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.24455141"
                        y3="1.09855621"
                        z3="-2.3321891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.68895902"
                        y3="3.03519871"
                        z3="1.45767029"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.43825463"
                        y3="3.03328332"
                        z3="-3.6759746"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.10238052"
                        y3="3.2244625"
                        z3="-3.05179387"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.72719974"
                        y3="4.00159143"
                        z3="-2.2022878"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6543999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28ClN3O)]</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="-4.58952"
                        y3="0.73625"
                        z3="3.28288"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68773"
                        y3="-0.48577"
                        z3="-1.77314"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.42232"
                        y3="0.29549"
                        z3="0.73137"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.66484"
                        y3="-1.55031"
                        z3="0.28439"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.82967"
                        y3="1.87696"
                        z3="-1.97792"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.65553"
                        y3="-2.43578"
                        z3="0.57854"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36542"
                        y3="-1.1001"
                        z3="0.26931"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28947"
                        y3="-2.5994"
                        z3="-0.13975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.73358"
                        y3="-0.99519"
                        z3="0.98096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.29872"
                        y3="0.72803"
                        z3="1.84927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0415"
                        y3="0.36875"
                        z3="-0.61568"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32193"
                        y3="-3.99797"
                        z3="0.09916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.56647"
                        y3="-0.13287"
                        z3="2.11667"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.48449"
                        y3="1.79038"
                        z3="-1.0104"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.12979"
                        y3="-0.56123"
                        z3="-0.56258"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.13211"
                        y3="0.40969"
                        z3="-0.02606"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.42359"
                        y3="1.6279"
                        z3="-0.76015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.81683"
                        y3="0.16416"
                        z3="1.1956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3420"
                        y3="2.56615"
                        z3="-0.18122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.72105"
                        y3="1.09878"
                        z3="1.71301"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.98406"
                        y3="2.31056"
                        z3="1.03908"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.04097"
                        y3="3.0929"
                        z3="-2.7554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30335"
                        y3="-3.28228"
                        z3="0.27097"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.50769"
                        y3="-2.54178"
                        z3="1.67557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.73988"
                        y3="-0.24575"
                        z3="0.5877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48867"
                        y3="-1.00496"
                        z3="-0.82694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.43251"
                        y3="-2.43619"
                        z3="-1.22315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.36454"
                        y3="-1.87529"
                        z3="0.68955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.56585"
                        y3="-1.08056"
                        z3="2.07339"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.60394"
                        y3="1.77451"
                        z3="1.66518"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6754"
                        y3="0.74629"
                        z3="2.76439"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.91017"
                        y3="-0.3326"
                        z3="-0.71721"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.28297"
                        y3="0.0280"
                        z3="-1.34396"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.49436"
                        y3="-4.18281"
                        z3="1.17747"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.36016"
                        y3="-4.78486"
                        z3="-0.27048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.28628"
                        y3="-4.09888"
                        z3="-0.42841"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.93624"
                        y3="-1.53962"
                        z3="1.26829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.25267"
                        y3="-0.13127"
                        z3="1.24998"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.12148"
                        y3="0.26908"
                        z3="2.98496"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.30134"
                        y3="-1.18245"
                        z3="2.34107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.64414"
                        y3="2.49682"
                        z3="-0.88987"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.33126"
                        y3="2.1513"
                        z3="-0.3991"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.80873"
                        y3="1.80637"
                        z3="-2.06725"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.67762"
                        y3="-0.77653"
                        z3="1.73805"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.55971"
                        y3="3.49988"
                        z3="-0.70658"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.24455"
                        y3="1.09856"
                        z3="-2.33219"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.68896"
                        y3="3.0352"
                        z3="1.45767"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.43826"
                        y3="3.03328"
                        z3="-3.67598"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.10238"
                        y3="3.22446"
                        z3="-3.05179"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.7272"
                        y3="4.00159"
                        z3="-2.20229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6543999999998</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/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/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-21746.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=000208614-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">000208614</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000312 0.000068 0.079251 0.024321</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.231596e-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">1901.7877222211</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="-4.589522"
                                 y3="0.736247"
                                 z3="3.282884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.687725"
                                 y3="-0.485768"
                                 z3="-1.773142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.422321"
                                 y3="0.295485"
                                 z3="0.731371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.664844"
                                 y3="-1.550307"
                                 z3="0.284389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.829668"
                                 y3="1.876957"
                                 z3="-1.977916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.655525"
                                 y3="-2.435777"
                                 z3="0.578536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.365423"
                                 y3="-1.100101"
                                 z3="0.269311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.289466"
                                 y3="-2.599403"
                                 z3="-0.139745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.733583"
                                 y3="-0.995188"
                                 z3="0.980964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.29872"
                                 y3="0.728025"
                                 z3="1.849273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.0415"
                                 y3="0.368752"
                                 z3="-0.615681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.321934"
                                 y3="-3.997967"
                                 z3="0.099158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.566468"
                                 y3="-0.132873"
                                 z3="2.116665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.484495"
                                 y3="1.790384"
                                 z3="-1.010397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.129794"
                                 y3="-0.561232"
                                 z3="-0.562577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.132109"
                                 y3="0.409693"
                                 z3="-0.026056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.423591"
                                 y3="1.627903"
                                 z3="-0.760148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.816833"
                                 y3="0.164162"
                                 z3="1.195603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.342002"
                                 y3="2.566146"
                                 z3="-0.181215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.721049"
                                 y3="1.09878"
                                 z3="1.713005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.984059"
                                 y3="2.310564"
                                 z3="1.039084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.040971"
                                 y3="3.092899"
                                 z3="-2.755398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.303351"
                                 y3="-3.282285"
                                 z3="0.270968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.507687"
                                 y3="-2.54178"
                                 z3="1.675565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.739876"
                                 y3="-0.245748"
                                 z3="0.587703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.488665"
                                 y3="-1.004957"
                                 z3="-0.826937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.432507"
                                 y3="-2.43619"
                                 z3="-1.223153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.364543"
                                 y3="-1.87529"
                                 z3="0.689553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.565852"
                                 y3="-1.080561"
                                 z3="2.073385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.603944"
                                 y3="1.774509"
                                 z3="1.665176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.675397"
                                 y3="0.746293"
                                 z3="2.764387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.910166"
                                 y3="-0.332604"
                                 z3="-0.717206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.282968"
                                 y3="0.027995"
                                 z3="-1.343957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.494357"
                                 y3="-4.182809"
                                 z3="1.17747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.360159"
                                 y3="-4.784857"
                                 z3="-0.270476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.286278"
                                 y3="-4.09888"
                                 z3="-0.428412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.936236"
                                 y3="-1.53962"
                                 z3="1.268287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.252671"
                                 y3="-0.131267"
                                 z3="1.249984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.121476"
                                 y3="0.269083"
                                 z3="2.984959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.301343"
                                 y3="-1.182448"
                                 z3="2.341071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.644142"
                                 y3="2.496819"
                                 z3="-0.889872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.331261"
                                 y3="2.151296"
                                 z3="-0.3991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.808734"
                                 y3="1.806372"
                                 z3="-2.067251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.677619"
                                 y3="-0.776529"
                                 z3="1.738046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.559705"
                                 y3="3.49988"
                                 z3="-0.706582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.244551"
                                 y3="1.098556"
                                 z3="-2.332189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.688959"
                                 y3="3.035199"
                                 z3="1.45767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.438255"
                                 y3="3.033283"
                                 z3="-3.675975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.102381"
                                 y3="3.224462"
                                 z3="-3.051794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.7272"
                                 y3="4.001591"
                                 z3="-2.202288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6543999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 6.502364 0.000000 9.376449 5.744172 0.000000 5.442646 2.316722 5.430100 0.000000 6.049300 2.632192 6.994902 4.268604 0.000000 7.508385 3.850162 3.890798 2.500938 6.105874 0.000000 7.799042 3.724343 2.528238 3.063565 5.613528 1.543893 0.000000 6.829749 2.844352 5.120519 1.480270 5.282746 1.552037 2.593228 0.000000 8.807428 5.233791 1.484080 4.487709 6.924879 2.560385 1.545742 3.961242 0.000000 9.991628 7.101599 1.484881 6.572956 8.171985 4.989718 3.800336 6.334082 2.484568 0.000000 10.396656 5.907109 1.484352 6.087304 7.165425 4.555915 3.178385 5.623014 2.473915 2.504244 0.000000 7.124690 3.996855 6.429726 2.478495 6.411102 2.565265 3.955814 1.544948 5.122644 7.549149 6.953104 0.000000 11.250402 8.238838 2.588416 7.593302 9.555109 5.637958 4.690099 7.111674 3.171536 1.555580 3.169049 8.152262 0.000000 11.001331 6.622609 2.529168 7.116956 7.378385 5.919979 4.440852 6.856865 3.845858 3.056277 1.540481 8.273496 3.827284 0.000000 5.332986 1.290964 5.764915 1.382678 2.904785 3.545992 3.633037 2.519370 5.120866 6.986057 6.241199 3.591891 8.160532 7.034164 0.000000 4.134562 2.437295 6.599037 2.467963 2.460506 4.775814 4.753369 3.864144 6.115073 7.670425 7.197916 4.766537 8.975014 7.803069 1.495054 0.000000 4.672517 2.916675 7.132074 3.779586 1.377582 5.911409 5.606821 5.061195 6.915408 8.200789 7.571916 6.066777 9.601955 7.913713 2.550541 1.451857 0.000000 2.797579 3.710654 7.255212 2.898408 3.738901 5.209841 5.414070 4.366868 6.655683 8.161337 8.066970 4.974940 9.433076 8.742030 2.542340 1.421824 2.474296 0.000000 4.111547 4.346677 8.140849 4.932459 2.447503 7.111380 6.798459 6.314442 8.006102 9.064417 8.677581 7.230975 10.523437 8.899236 3.849649 2.477540 1.434901 2.817970 0.000000 1.830354 4.885189 8.241563 4.289405 4.219689 6.533579 6.630571 5.761377 7.777668 9.028414 9.096042 6.335244 10.368844 9.624826 3.827338 2.454364 2.842508 1.399579 2.425883 0.000000 2.807080 5.156928 8.649997 5.147143 3.732520 7.385443 7.248525 6.615167 8.396033 9.451498 9.379211 7.354739 10.883253 9.701777 4.354235 2.859642 2.477564 2.448256 1.402387 1.411299 0.000000 6.964896 3.950058 7.858577 5.717814 1.458644 7.439453 6.793116 6.683927 8.001146 8.981464 7.884210 7.834792 10.403394 7.834170 4.357910 3.828473 2.504722 4.978943 2.931991 5.173567 4.334251 0.000000 8.528302 4.576618 4.183592 3.436584 6.982629 1.109438 2.183067 2.165813 2.789349 5.248416 4.649051 2.726507 5.612447 6.123197 4.459306 5.778601 6.893267 6.240932 8.141169 7.587265 8.449940 8.287038 0.000000 7.106679 4.576090 4.175723 2.763744 6.634086 1.112010 2.188995 2.186946 2.798040 5.009364 5.119457 2.820116 5.620380 6.465063 3.985995 4.985461 6.226869 5.123862 7.284094 6.371402 7.355924 7.998501 1.776041 0.000000 6.949071 3.394767 2.740271 2.752554 4.881590 2.191672 1.105713 2.858769 2.165914 3.899380 3.567417 4.309163 5.064233 4.552135 3.107681 3.974742 4.760434 4.615319 5.858623 5.735483 6.285054 6.051255 3.104574 2.551297 0.000000 8.367984 3.354745 2.803301 3.387783 5.317723 2.171802 1.107249 2.801958 2.195090 4.249910 2.906660 4.208946 5.104292 4.101535 3.655137 4.898387 5.573748 5.797052 6.867781 7.031185 7.508054 6.405387 2.534948 3.096233 1.771522 0.000000 7.455837 2.315503 5.215441 2.064377 4.928523 2.177580 2.783657 1.104931 4.222762 6.567502 5.429506 2.181017 7.354259 6.590279 2.528362 4.013645 4.988840 4.813566 6.352631 6.194277 6.866982 6.247935 2.539357 3.093498 3.128330 2.536376 0.000000 9.680949 5.789737 2.171946 5.056135 7.717707 2.768619 2.184949 4.221176 1.121432 2.999148 2.682840 5.178551 3.149784 4.193005 5.786391 6.923852 7.775137 7.482487 8.937305 8.675791 9.345732 8.808019 2.530486 3.094843 3.091061 2.564399 4.408397 0.000000 8.442381 5.765628 2.104292 4.617354 7.366925 2.778585 2.167047 4.235508 1.108515 2.514765 3.392510 5.246304 3.147012 4.629603 5.409907 6.252621 7.158080 6.561898 8.130199 7.614350 8.340903 8.495374 3.112909 2.555282 2.497669 3.094821 4.745813 1.784515 0.000000 10.373125 7.517711 2.110862 7.229016 8.278961 5.873441 4.549708 7.115653 3.411395 1.105523 2.737664 8.419615 2.183667 2.678285 7.467382 8.035515 8.387193 8.586222 9.168740 9.349566 9.623365 8.928849 6.197491 5.950612 4.491482 4.862203 7.267475 3.976052 3.531555 0.000000 9.279422 7.132336 2.097720 6.320042 8.129189 4.901341 3.869180 6.234104 2.664651 1.107384 3.420735 7.388150 2.183718 3.999220 6.817518 7.364917 7.974661 7.676814 8.733105 8.469354 8.967151 9.004676 5.298413 4.693756 3.786738 4.554809 6.635570 3.357717 2.246324 1.768528 0.000000 11.286568 6.683609 2.169459 6.761416 8.147182 4.919782 3.758653 6.088030 2.839069 2.843522 1.121066 7.276016 2.915725 2.185002 7.045369 8.105978 8.561363 8.947968 9.710440 10.035691 10.390697 8.894317 4.763005 5.476097 4.370543 3.488663 5.889466 2.597653 3.720571 3.195222 3.848397 0.000000 10.031468 5.015570 2.097131 5.442737 6.417545 4.082843 2.748129 4.929646 2.598843 3.423231 1.105383 6.284590 4.149236 2.158922 5.500521 6.560165 6.919427 7.541557 8.119997 8.634575 8.901277 7.167845 4.181485 4.839777 3.205240 2.133969 4.573057 2.786451 3.663520 3.721582 4.189086 1.780624 0.000000 6.737971 4.734091 6.665422 2.785090 6.961342 2.834226 4.301881 2.203771 5.298586 7.624130 7.387680 1.107544 8.193859 8.729975 4.067845 5.022129 6.421891 4.928527 7.450067 6.212368 7.372996 8.414000 3.075688 2.636144 4.565093 4.797375 3.110104 5.401075 5.187668 8.539132 7.317152 7.709202 6.849182 0.000000 8.222427 4.673139 6.581393 3.438142 7.217372 2.813711 4.229643 2.190502 5.225675 7.698999 6.970926 1.105023 8.115274 8.368996 4.488239 5.766671 7.008034 6.060978 8.231112 7.430184 8.422124 8.602285 2.515329 3.183597 4.821162 4.373538 2.535560 5.042056 5.430650 8.617964 7.643644 7.129145 6.301138 1.785835 0.000000 6.932791 3.901428 7.296824 2.718362 6.197327 3.526196 4.776444 2.194249 6.067804 8.476382 7.748263 1.103845 9.158179 8.992525 3.543648 4.604840 5.848040 4.811814 6.979232 6.126128 7.107217 7.596454 3.747185 3.828514 5.003671 4.897078 2.519995 6.174624 6.237981 9.292737 8.319329 8.127548 6.991840 1.792495 1.790604 0.000000 4.752333 3.228413 5.689466 1.020697 4.796775 2.827734 3.477367 2.146634 4.710220 6.659913 6.551683 2.790645 7.680446 7.583345 2.084891 2.627786 4.044747 2.538661 4.974543 3.861879 4.915860 6.234638 3.811358 2.672632 3.049406 4.050404 2.980699 5.342833 4.596489 7.342678 6.241325 7.229958 6.043288 2.681409 3.818376 3.090490 0.000000 12.046692 8.503814 2.908944 8.101425 9.845871 6.090127 5.077948 7.517265 3.633554 2.217082 2.935984 8.581982 1.105447 3.453768 8.586965 9.486570 10.038195 10.073984 11.025945 11.052146 11.500918 10.621211 5.948374 6.244720 5.553614 5.269980 7.612077 3.420085 3.895097 2.553951 3.115424 2.390124 3.946268 8.742808 8.454255 9.564132 8.309151 0.000000 11.724098 9.175671 3.516361 8.439789 10.360423 6.556200 5.645303 8.041663 4.134271 2.196099 4.159428 9.052067 1.106136 4.577874 9.019861 9.732154 10.343139 10.098653 11.170744 10.948361 11.458053 11.174796 6.572084 6.413275 5.913840 6.133243 8.352785 4.179462 3.910878 2.512178 2.501936 3.941488 5.182158 9.004847 9.047407 10.070776 8.434755 1.785394 0.000000 11.098619 8.139974 2.882038 7.272759 9.701904 5.124548 4.448644 6.656191 2.911760 2.212922 3.568726 7.537978 1.105557 4.553824 8.002430 8.902882 9.676782 9.287981 10.649319 10.297903 10.940100 10.669901 4.967754 5.026910 4.975810 4.960271 6.979885 2.637942 2.750445 3.112362 2.557917 3.198173 4.372464 7.519154 7.422614 8.587643 7.325366 1.788988 1.787219 0.000000 10.284554 6.172908 2.742901 6.778160 6.593807 5.951349 4.412947 6.745174 4.064881 3.325661 2.182142 8.235432 4.432819 1.104432 6.541952 7.142818 7.122127 8.090528 8.017824 8.871635 8.843156 6.966077 6.342310 6.465779 4.259068 4.112478 6.494884 4.657048 4.768779 2.823335 4.052028 3.104555 2.536086 8.677298 8.471066 8.881783 7.217417 4.276709 5.110216 5.169363 0.000000 11.611325 7.622878 2.892413 7.944464 8.316771 6.622652 5.171675 7.690234 4.307304 2.854299 2.210849 9.073406 3.406145 1.104968 7.940521 8.648756 8.777911 9.496284 9.684606 10.325585 10.416313 8.748316 6.796827 7.042447 5.272610 4.991044 7.517938 4.611566 4.919916 2.220854 3.837130 2.539345 3.097849 9.444338 9.153186 9.853551 8.319829 2.962865 3.952091 4.315470 1.790702 0.000000 11.742778 6.895244 3.469468 7.661900 7.639250 6.499628 5.075776 7.320413 4.631048 4.094155 2.182305 8.716007 4.673327 1.105589 7.484168 8.317101 8.337358 9.367149 9.373919 10.276565 10.286026 7.984145 6.606770 7.170363 5.274048 4.523805 6.900409 4.820819 5.523565 3.738177 5.074736 2.531428 2.452293 9.280488 8.738402 9.375339 8.235053 4.104077 5.441633 5.348739 1.794217 1.781779 0.000000 2.886241 4.046315 7.250638 2.600599 4.644177 4.782646 5.262524 3.956332 6.459450 8.117761 8.150859 4.314263 9.274200 8.986828 2.781183 2.194712 3.476607 1.094771 3.911323 2.146196 3.424248 5.963961 5.765518 4.542775 4.595572 5.772504 4.603918 7.204072 6.259858 8.665875 7.578866 8.942896 7.654788 4.084559 5.415621 4.203259 1.958417 9.963194 9.933295 9.008339 8.439724 9.710791 9.652453 0.000000 4.961253 5.027048 8.720585 5.904797 2.691319 8.005134 7.564346 7.234547 8.731867 9.627423 9.153849 8.206710 11.122365 9.209356 4.734748 3.471369 2.190416 3.911161 1.093281 3.412582 2.154507 2.582602 9.018248 8.237399 6.617436 7.542600 7.172275 9.676536 8.915280 9.621570 9.351298 10.215993 8.600451 8.483497 9.175641 7.936435 6.014920 11.572418 11.753857 11.333695 8.266972 9.987213 9.617018 5.004194 0.000000 6.545926 1.769935 6.491823 3.768158 1.036233 5.419804 4.963246 4.564528 6.335816 7.774080 6.556939 5.721645 9.073078 6.892447 2.428908 2.565256 2.035106 3.973724 3.343622 4.743062 4.509917 2.188788 6.209332 6.073628 4.386311 4.541746 4.066560 7.031118 6.877326 7.958500 7.819524 7.473043 5.716307 6.385398 6.437414 5.535291 4.474199 9.303075 9.947386 9.164216 6.221907 7.889108 7.093661 4.704938 3.710646 0.000000 2.937086 6.232594 9.541958 6.212645 4.617393 8.423594 8.263002 7.686689 9.349357 10.258174 10.300027 8.389391 11.711345 10.542300 5.448245 3.953759 3.468586 3.437497 2.172613 2.179854 1.094164 4.976456 9.497961 8.339580 7.269895 8.547548 7.959417 10.328059 9.244484 10.371897 9.728194 11.331974 9.868529 8.353014 9.467489 8.125923 5.920115 12.356058 12.225808 11.804901 9.638858 11.210447 11.141662 4.318955 2.484981 5.475177 0.000000 7.977003 4.070355 7.827298 6.106713 2.091339 7.588343 6.864263 6.871470 8.041366 9.012736 7.645414 8.058305 10.375684 7.521607 4.765389 4.548249 3.383493 5.819330 4.006971 6.163972 5.406961 1.101945 8.334529 8.270362 6.247520 6.312298 6.279428 8.764952 8.661405 8.927764 9.169805 8.607137 6.870404 8.747506 8.715218 7.838208 6.753458 10.479105 11.192758 10.671392 6.711611 8.478278 7.524105 6.735155 3.679070 2.363567 6.076297 0.000000 6.966416 4.607746 8.916972 6.314279 2.142144 8.237431 7.721947 7.341802 8.988826 10.041472 8.967303 8.356008 11.466094 8.941942 4.941536 4.244931 2.874265 5.242838 2.954830 5.254006 4.283439 1.109843 9.088479 8.766424 6.981099 7.355119 6.919707 9.785709 9.448069 10.007610 10.023129 9.966395 8.226633 8.919424 9.158281 7.988223 6.786145 11.704414 12.235355 11.701875 8.075394 9.858097 9.076799 6.255471 2.405207 2.913561 4.784173 1.787587 0.000000 6.995890 4.626129 7.756171 6.175414 2.138904 7.785597 6.991826 7.203759 8.057360 8.746138 7.844115 8.441822 10.224093 7.636661 4.885171 4.219202 2.863411 5.240117 2.958517 5.266048 4.296449 1.109101 8.684307 8.265467 6.151793 6.688096 6.860617 8.944820 8.492706 8.582706 8.732587 8.906182 7.255916 8.940194 9.235293 8.304136 6.586010 10.470758 10.915045 10.581771 6.676884 8.462498 7.850320 6.265777 2.418042 2.945749 4.806373 1.786858 1.793520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28ClN3O</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="-4.892467"
                                 y3="-1.631183"
                                 z3="2.311223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.728975"
                                 y3="0.516107"
                                 z3="-2.198236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.143746"
                                 y3="0.394474"
                                 z3="0.841059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.597578"
                                 y3="-1.479257"
                                 z3="-1.028425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.206124"
                                 y3="2.469365"
                                 z3="-1.233223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.821217"
                                 y3="-2.114837"
                                 z3="-1.015694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.330701"
                                 y3="-0.753262"
                                 z3="-0.495938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.513032"
                                 y3="-2.018288"
                                 z3="-1.845242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.649907"
                                 y3="-0.894997"
                                 z3="0.29711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.917903"
                                 y3="0.251552"
                                 z3="2.100076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.777844"
                                 y3="1.251949"
                                 z3="-0.191392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.112039"
                                 y3="-3.3833"
                                 z3="-2.447579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.293221"
                                 y3="-0.467946"
                                 z3="1.996863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.012748"
                                 y3="2.701223"
                                 z3="0.274987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.184334"
                                 y3="-0.249601"
                                 z3="-1.26393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.333458"
                                 y3="0.158166"
                                 z3="-0.398814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.785793"
                                 y3="1.53776"
                                 z3="-0.40026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.003501"
                                 y3="-0.78285"
                                 z3="0.43011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.848134"
                                 y3="1.904855"
                                 z3="0.491713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.04976"
                                 y3="-0.383995"
                                 z3="1.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.474466"
                                 y3="0.961003"
                                 z3="1.318477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.577803"
                                 y3="3.879518"
                                 z3="-1.264288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.595723"
                                 y3="-2.582266"
                                 z3="-1.657957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.664041"
                                 y3="-2.811582"
                                 z3="-0.163399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.576778"
                                 y3="-0.282607"
                                 z3="0.16185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.46517"
                                 y3="-0.068777"
                                 z3="-1.355821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.656575"
                                 y3="-1.281686"
                                 z3="-2.65622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.412371"
                                 y3="-1.40108"
                                 z3="-0.351073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.470096"
                                 y3="-1.574288"
                                 z3="1.154453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.067579"
                                 y3="1.258617"
                                 z3="2.530889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.276609"
                                 y3="-0.297072"
                                 z3="2.81705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.743873"
                                 y3="0.819477"
                                 z3="-0.560911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.096907"
                                 y3="1.274664"
                                 z3="-1.061841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.057185"
                                 y3="-4.138522"
                                 z3="-1.655332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.91302"
                                 y3="-3.763638"
                                 z3="-3.10701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.813129"
                                 y3="-3.291901"
                                 z3="-3.042711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.891561"
                                 y3="-2.031564"
                                 z3="-0.221979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.992508"
                                 y3="0.078246"
                                 z3="1.337557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.760397"
                                 y3="-0.538075"
                                 z3="2.997046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.182654"
                                 y3="-1.4948"
                                 z3="1.602398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.073479"
                                 y3="3.130885"
                                 z3="0.666055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.780753"
                                 y3="2.768374"
                                 z3="1.066576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.356766"
                                 y3="3.321101"
                                 z3="-0.573382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.738487"
                                 y3="-1.844688"
                                 z3="0.401989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.190108"
                                 y3="2.942817"
                                 z3="0.522581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.502645"
                                 y3="2.076878"
                                 z3="-1.885029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.289879"
                                 y3="1.260413"
                                 z3="1.983796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.950559"
                                 y3="4.394256"
                                 z3="-2.00987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.63936"
                                 y3="4.029302"
                                 z3="-1.551364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.417146"
                                 y3="4.375005"
                                 z3="-0.285112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6543999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2905394 0.1034467 0.0969881</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= 18528 NPrTT= 91496 LenC2= 15286 LenP2D= 46017.</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= 284 RedAO= T EigKep= 4.76D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50.</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">-1362.38366219773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.37632320420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007338993529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.63714095925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260817755046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.68812130313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.949019656120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.78185528617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.093733983043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.85610983058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074254544406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86223840570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006128575128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86291116730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000672761597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86310639427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195226965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86311309455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006700287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323178360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118689041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323507191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003288317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323239077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002681143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323593664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003545871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323607748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323607942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323607988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.86323607990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1362.86323608</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.356883134369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.996786548301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.375252455631e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264502 IEndB=      264502 NGot=   402653184 MDV=   402486263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486263 LenY=   402405166</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 402652396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.84D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.35D+02 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 5.44D-01 9.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.33D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.26D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.06D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.31D-15 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 684 with 153 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 229.57 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">239.334 -8.318 253.750 -37.586 -16.645 195.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.655 -12.776 463.179 -104.665 -64.305 356.121</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">PT7342.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T00:26:15.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.69530 -18.73487 -14.02458 -14.00485 -13.97557 -10.00513 -9.95765 -9.95496 -9.93963 -9.92815 -9.92362 -9.92300 -9.92000 -9.91128 -9.91096 -9.90991 -9.90921 -9.89757 -9.89172 -9.88295 -9.87864 -9.87757 -9.17430 -7.00001 -6.98621 -6.98619 -0.94475 -0.85595 -0.84415 -0.82453 -0.79890 -0.75022 -0.72465 -0.69781 -0.67998 -0.67633 -0.67056 -0.64575 -0.61984 -0.60047 -0.59025 -0.56462 -0.55532 -0.53981 -0.53457 -0.52510 -0.48870 -0.48619 -0.45907 -0.44499 -0.43571 -0.42863 -0.41649 -0.41052 -0.40222 -0.40114 -0.39883 -0.39299 -0.39053 -0.38182 -0.37152 -0.36141 -0.35876 -0.35773 -0.35472 -0.34736 -0.34056 -0.33685 -0.33299 -0.33182 -0.32659 -0.32233 -0.31745 -0.31100 -0.30201 -0.29658 -0.29448 -0.29359 -0.28783 -0.28144 -0.27165 -0.26374 -0.24691 -0.23615 -0.21588 -0.20893 -0.16964 -0.14886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.07371 -0.02580 -0.01039 0.01101 0.05319 0.07873 0.08405 0.08582 0.09231 0.09346 0.09942 0.10522 0.10873 0.10946 0.11607 0.11931 0.12479 0.12850 0.13158 0.13863 0.14216 0.14563 0.15235 0.15361 0.15750 0.16234 0.16630 0.16841 0.17042 0.17641 0.17714 0.17858 0.17915 0.18421 0.18963 0.19231 0.20153 0.20464 0.20903 0.21970 0.22134 0.22648 0.22792 0.23047 0.23643 0.23796 0.24142 0.24475 0.25087 0.25634 0.26548 0.26838 0.27479 0.28011 0.28369 0.29253 0.29290 0.29855 0.30360 0.31080 0.32001 0.32338 0.32818 0.32929 0.33851 0.34633 0.35169 0.35489 0.36193 0.36531 0.37052 0.37396 0.38208 0.38615 0.38969 0.39655 0.39942 0.40445 0.40604 0.41357 0.42094 0.42766 0.43452 0.43642 0.44305 0.45767 0.46152 0.47075 0.47965 0.48614 0.49661 0.50330 0.51309 0.51832 0.52328 0.53582 0.54436 0.54945 0.56261 0.56931 0.61325 0.61988 0.62418 0.64141 0.64892 0.65905 0.67879 0.68190 0.69369 0.70822 0.71756 0.76336 0.77287 0.79189 0.80269 0.82418 0.82882 0.85562 0.86551 0.87686 0.88454 0.89377 0.90379 0.91461 0.94036 0.94887 0.95245 0.95847 0.96576 0.97965 0.99155 0.99825 1.00695 1.01975 1.02205 1.04330 1.04934 1.05485 1.06151 1.07049 1.07298 1.07703 1.09312 1.09691 1.10782 1.11433 1.12120 1.12704 1.14093 1.14806 1.16268 1.17958 1.18388 1.19121 1.19647 1.20682 1.22249 1.25918 1.27918 1.29671 1.31759 1.33115 1.36365 1.37461 1.43143 1.49050 1.49607 1.51007 1.54976 1.73863 5.88324 5.91454 5.91857 8.82565 22.27585 22.48430 22.50456 22.53396 22.54713 22.56411 22.57024 22.59089 22.61808 22.63295 22.64448 22.65111 22.66058 22.67822 22.69201 22.70421 22.77979 31.51452 31.54620 31.55272 41.57773 217.72881</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.082282 -0.355989 -0.083688 -0.402593 -0.399362 -0.375469 -0.353480 -0.050067 -0.359366 -0.381691 -0.308737 -0.709336 -0.694507 -0.708041 0.220018 0.165216 0.275392 -0.281677 -0.344519 -0.161147 -0.235628 -0.650989 0.192743 0.183646 0.219616 0.203238 0.254689 0.171630 0.198416 0.220011 0.212509 0.175121 0.210087 0.199206 0.219094 0.236582 0.293833 0.220424 0.214846 0.224538 0.230763 0.213592 0.211006 0.220754 0.243825 0.371186 0.250811 0.233120 0.225630 0.227029</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.082282 -0.355989 -0.083688 -0.108760 -0.028176 0.000921 0.069374 0.204622 0.010680 0.050829 0.076471 -0.054455 -0.034699 -0.052680 0.220018 0.165216 0.275392 -0.060924 -0.100695 -0.161147 0.015183 0.034789</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">8.73680636e-01 1.14978882e-01 -1.65315812e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39334280e+02 -8.31792244e+00 2.53749862e+02 -3.75856775e+01 -1.66450196e+01 1.95639145e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.3622 -4.7109 -0.0006 0.0018 0.0022 4.2416 7.1982 9.6329 14.3467</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="-4.182809"
                        z3="1.17747"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.360159"
                        y3="-4.784857"
                        z3="-0.270476"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.286278"
                        y3="-4.09888"
                        z3="-0.428412"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.936236"
                        y3="-1.53962"
                        z3="1.268287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.252671"
                        y3="-0.131267"
                        z3="1.249984"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.121476"
                        y3="0.269083"
                        z3="2.984959"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.301343"
                        y3="-1.182448"
                        z3="2.341071"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.644142"
                        y3="2.496819"
                        z3="-0.889872"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.331261"
                        y3="2.151296"
                        z3="-0.3991"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.808734"
                        y3="1.806372"
                        z3="-2.067251"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.677619"
                        y3="-0.776529"
                        z3="1.738046"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.559705"
                        y3="3.49988"
                        z3="-0.706582"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.244551"
                        y3="1.098556"
                        z3="-2.332189"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.688959"
                        y3="3.035199"
                        z3="1.45767"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.438255"
                        y3="3.033283"
                        z3="-3.675975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.102381"
                        y3="3.224462"
                        z3="-3.051794"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.7272"
                        y3="4.001591"
                        z3="-2.202288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6543999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28ClN3O/c1-5-21(6-2)11-7-8-13(3)20-17(22)15-12-14(18)9-10-16(15)19-4/h9-10,12-13,19-20H,5-8,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,22,10,11,7,6,21,19,9,18,8,20,16,17,15,1,5,4,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:50ClO1NNNCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s3s7;s3;s3;s8;s10;s11;s2s4;s15;s5s16;s16;s17;s1s18;s19s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s18;s19;s5;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
