<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="6.52897"
                        y3="-3.1226"
                        z3="0.87321"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.18365"
                        y3="3.8784"
                        z3="-0.17888"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-7.47344"
                        y3="0.85669"
                        z3="0.00209"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.09394"
                        y3="-2.51061"
                        z3="1.40004"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.56984"
                        y3="-2.2350"
                        z3="-0.1043"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.47308"
                        y3="0.2307"
                        z3="-0.04273"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.96526"
                        y3="0.58654"
                        z3="-0.21248"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.55699"
                        y3="-1.86267"
                        z3="0.52135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.08681"
                        y3="0.11646"
                        z3="-0.21249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.37389"
                        y3="-0.93525"
                        z3="-0.1797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.09896"
                        y3="1.49121"
                        z3="0.41816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.50894"
                        y3="-1.1201"
                        z3="-0.58928"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.13232"
                        y3="-1.23433"
                        z3="-0.7889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.24452"
                        y3="1.24309"
                        z3="-0.02627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.29789"
                        y3="-0.10046"
                        z3="-0.62174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8769"
                        y3="1.11841"
                        z3="-0.22013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.42758"
                        y3="-1.73816"
                        z3="1.1257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.42935"
                        y3="2.37693"
                        z3="-0.78921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.55565"
                        y3="-2.56041"
                        z3="-1.15965"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.14702"
                        y3="-0.20808"
                        z3="-0.84007"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.37079"
                        y3="0.52904"
                        z3="-0.28583"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.14907"
                        y3="-0.56406"
                        z3="0.15766"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.03742"
                        y3="1.73213"
                        z3="-0.66193"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.55226"
                        y3="-0.45181"
                        z3="0.28432"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.41165"
                        y3="1.84234"
                        z3="-0.57607"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.14782"
                        y3="0.73886"
                        z3="-0.09301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.02822"
                        y3="-1.58673"
                        z3="-1.01981"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.39448"
                        y3="-0.58955"
                        z3="-0.46558"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.41948"
                        y3="2.03304"
                        z3="1.12092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.02272"
                        y3="1.27129"
                        z3="1.00169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1335"
                        y3="-1.99922"
                        z3="-0.72808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.65305"
                        y3="2.20265"
                        z3="0.27797"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.22854"
                        y3="1.98661"
                        z3="-0.06159"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.43355"
                        y3="-2.13398"
                        z3="1.41359"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.81316"
                        y3="-1.14198"
                        z3="1.97302"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.52386"
                        y3="2.65277"
                        z3="-1.36416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.13937"
                        y3="1.89267"
                        z3="-1.48466"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.26663"
                        y3="-3.38801"
                        z3="-1.03434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.32572"
                        y3="-2.81435"
                        z3="-0.54093"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.22711"
                        y3="-2.57902"
                        z3="-2.20896"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.46533"
                        y3="-0.98868"
                        z3="-1.56029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.43196"
                        y3="2.57427"
                        z3="-1.00717"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.13396"
                        y3="-1.29491"
                        z3="0.67427"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.9218"
                        y3="2.76354"
                        z3="-0.86714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C18H18Cl2FN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.11590319999976</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/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/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-30558.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=000255384.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000255384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 35 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 34.9688527 18.9984033 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 3 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">17 18 26 8 8 9 10 11 20 21 22 12 14 17 27 28 18 29 30 13 31 15 19 16 32 16 20 33 34 35 36 37 38 39 40 41 22 23 24 25 42 26 43 26 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.787 1.7877 1.3342 1.2166 1.2266 1.4013 1.4798 1.4809 1.3018 1.4086 1.4728 1.416 1.4189 1.5335 1.1179 1.1148 1.5334 1.1177 1.1145 1.3957 1.0873 1.4177 1.4928 1.3869 1.0864 1.4079 1.4653 1.0951 1.108 1.1055 1.1075 1.1056 1.0982 1.1064 1.0997 1.1088 1.4133 1.4259 1.4134 1.3813 1.0931 1.3838 1.096 1.4117 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">9 9 10 20 4 4 5 6 6 12 6 6 6 17 17 27 6 6 6 18 18 29 9 9 13 12 12 15 9 9 16 13 13 16 14 14 15 1 1 1 10 10 34 2 2 2 11 11 36 13 13 13 38 38 39 7 7 15 7 7 22 8 8 21 21 21 25 22 22 26 23 23 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">10 11 11 21 5 22 22 12 14 14 17 27 28 27 28 28 18 29 30 29 30 30 13 31 31 15 19 19 16 32 32 16 20 20 15 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 15 41 41 22 23 23 21 24 24 25 42 42 26 43 43 26 44 44 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.7888 121.6816 116.2446 125.249 124.1878 118.0659 117.7244 120.475 120.4383 119.0815 110.7974 109.9075 109.6763 110.2078 110.4017 105.7286 109.7346 110.5729 110.1989 110.2462 110.3421 105.6846 120.8014 120.3739 118.8248 119.8815 119.2909 120.8226 119.7107 120.9866 119.2989 118.9462 120.2708 120.7727 121.5497 119.4924 118.9576 107.874 108.2332 108.1276 112.1364 112.4772 107.8442 107.8918 108.2417 108.16 112.1142 112.3742 107.9156 113.0159 111.8844 111.556 106.1974 106.8295 106.9613 120.207 124.2236 115.5685 124.3836 116.4728 118.5487 122.5529 116.552 120.8929 121.0661 118.3175 120.6101 118.1123 119.8488 122.0388 118.5354 121.0155 120.4476 118.9577 118.2594 122.7828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 21 21 20 20 4 4 5 5 6 6 14 14 6 6 12 12 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 31 31 12 12 19 19 12 12 12 15 15 15 9 9 32 32 13 13 20 20 13 13 16 16 7 7 23 23 7 7 22 22 8 8 21 21 21 21 42 42 22 22 43 43 23 23 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 21 21 22 22 22 22 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">12 14 12 14 17 27 28 17 27 28 18 29 30 18 29 30 15 41 22 23 21 24 21 24 13 31 13 31 16 32 16 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 15 19 15 19 16 20 16 20 38 39 40 38 39 40 15 33 15 33 14 33 14 33 7 41 7 41 8 24 8 24 25 42 25 42 26 43 26 43 26 44 26 44 3 25 3 25 3 24 3 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-3.1594 177.6747 -176.796 4.0381 -83.3539 38.6875 154.5165 90.6098 -147.3487 -31.5198 -89.1066 32.7191 149.1916 96.9227 -141.2516 -24.7791 -176.3522 4.0011 63.5093 -125.4903 147.6647 -31.7943 -33.9669 146.5741 -178.579 1.427 0.5981 -179.3958 178.9195 -1.797 -0.258 179.0255 179.8805 60.7958 -60.9615 58.0148 -61.0698 177.1728 -58.4147 -177.4994 60.7433 -179.8663 61.0403 -60.7184 58.1129 -60.9805 177.2608 -58.2502 -177.3436 60.8977 0.3772 -178.8138 -179.6288 1.1802 -1.671 179.4869 177.5074 -1.3347 12.2427 132.0606 -108.1574 -166.9404 -47.1225 72.6595 -1.0759 179.1347 179.6285 -0.161 2.0413 -178.1682 -179.1226 0.6679 152.3821 -27.9418 -26.4386 153.2375 -11.4156 168.0204 177.7569 -2.8071 -170.4669 8.6272 1.082 -179.8239 -177.7845 2.3226 2.7469 -177.146 0.6327 -179.8244 -178.4406 1.1022 179.0817 -0.9776 -1.0278 178.9129 179.2453 -0.6958 -0.3003 179.7586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 15185 LenP2D= 46153.</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= 312 RedAO= T EigKep= 3.59D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 13 out of a maximum of 231</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="126">0.00187 0.00323 0.00330 0.00561 0.00705 0.00758 0.00903 0.00964 0.01531 0.01565 0.01707 0.01786 0.01852 0.01862 0.01891 0.01952 0.01984 0.02010 0.02018 0.02041 0.02087 0.02095 0.02125 0.02136 0.02158 0.02212 0.02470 0.02872 0.03218 0.03687 0.04280 0.04633 0.05123 0.05387 0.05469 0.05492 0.05735 0.05744 0.07173 0.07247 0.09101 0.09113 0.09428 0.12723 0.12856 0.15619 0.15860 0.15968 0.15983 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16023 0.16066 0.16123 0.16176 0.21299 0.21872 0.22048 0.22270 0.22284 0.22343 0.22448 0.22621 0.23557 0.24155 0.24599 0.24691 0.24863 0.24966 0.24990 0.24997 0.25031 0.25365 0.25755 0.25981 0.27134 0.28002 0.28351 0.29177 0.29322 0.31984 0.32062 0.32177 0.32360 0.32699 0.32861 0.32883 0.32986 0.33076 0.33082 0.33151 0.33662 0.33874 0.34001 0.34166 0.34231 0.34453 0.34527 0.34563 0.34771 0.35184 0.35297 0.36585 0.37705 0.39755 0.40017 0.41084 0.41939 0.42836 0.43403 0.43824 0.44063 0.45200 0.46858 0.47177 0.47813 0.49118 0.53355 0.63005 0.71139 0.78183 0.94657</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.69841783D-07.</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">0.00218856 0.00000276 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000160 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">3.56875 3.56755 2.65846 2.44507 2.45081 2.65766 2.78800 2.78877 2.48031 2.63565 2.78369 2.70308 2.70861 2.91185 2.08600 2.08653 2.91182 2.08552 2.08630 2.66221 2.06753 2.70911 2.87466 2.64018 2.06614 2.69090 2.76149 2.06936 2.07713 2.07889 2.07734 2.07896 2.08371 2.08899 2.09059 2.07961 2.72140 2.70989 2.68138 2.64688 2.06673 2.63161 2.06458 2.66868 2.06675 2.12308 2.12085 2.03925 2.23846 2.14917 2.05957 2.07413 2.11583 2.11400 2.05335 1.93776 1.93567 1.90343 1.92019 1.90408 1.86079 1.93710 1.93673 1.90260 1.92171 1.90341 1.86035 2.13659 2.09643 2.05012 2.07898 2.07695 2.12708 2.09781 2.11205 2.07332 2.06965 2.11407 2.09932 2.12991 2.09950 2.05376 1.90290 1.85126 1.84904 1.96482 1.96097 1.92764 1.90465 1.85091 1.84938 1.96432 1.95909 1.92845 1.93474 1.94675 1.95067 1.88089 1.87515 1.87215 2.12969 2.10809 2.04521 2.21597 2.03096 2.02471 2.14021 2.01277 2.12971 2.14077 2.04133 2.10103 2.06872 2.09072 2.12371 2.06784 2.11958 2.09559 2.07879 2.07146 2.13291 0.04798 -3.09664 -3.09777 0.04080 -1.48017 0.66037 2.70445 1.66539 -2.47725 -0.43317 -1.47482 0.66794 2.71159 1.66281 -2.47761 -0.43396 -3.08103 0.08288 1.16609 -2.14574 2.65932 -0.44918 -0.50822 2.66646 -3.13612 0.01627 0.00839 -3.12241 -3.13818 0.00622 0.00050 -3.13829 3.12449 1.07515 -1.11442 0.97502 -1.07432 3.01930 -1.06052 -3.10986 0.98376 -3.13707 1.09638 -1.09238 0.99469 -1.05504 3.03938 -1.04078 -3.09052 1.00391 -0.00763 -3.12934 3.12344 0.00173 -0.00196 -3.12578 3.11916 -0.00466 0.02105 2.11708 -2.07033 -3.10009 -1.00406 1.09171 -0.01013 3.13782 3.12872 -0.00651 0.01086 -3.13694 3.13484 -0.01296 3.08047 -0.08267 -0.04306 3.07699 -0.16220 2.94412 -3.13408 -0.02776 -3.01418 0.11585 -0.02378 3.10625 -3.11662 0.01553 0.05784 -3.09320 0.04332 -3.11868 -3.08632 0.03486 3.11211 -0.03767 -0.01985 3.11356 3.12190 -0.01153 0.00043 -3.13300</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="221">3.56851 3.56743 2.65848 2.44495 2.45076 2.65772 2.78798 2.78882 2.48024 2.63548 2.78318 2.70307 2.70855 2.91183 2.08603 2.08655 2.91175 2.08549 2.08635 2.66216 2.06750 2.70914 2.87460 2.64020 2.06610 2.69084 2.76144 2.06935 2.07711 2.07889 2.07733 2.07895 2.08369 2.08900 2.09054 2.07963 2.72146 2.70988 2.68151 2.64687 2.06673 2.63157 2.06453 2.66858 2.06673 2.12304 2.12089 2.03925 2.23825 2.14907 2.05957 2.07422 2.11572 2.11406 2.05341 1.93798 1.93551 1.90338 1.92031 1.90397 1.86077 1.93707 1.93668 1.90271 1.92169 1.90338 1.86036 2.13655 2.09638 2.05020 2.07897 2.07701 2.12701 2.09778 2.11213 2.07327 2.06968 2.11404 2.09933 2.12990 2.09946 2.05381 1.90282 1.85122 1.84907 1.96495 1.96091 1.92764 1.90452 1.85094 1.84936 1.96441 1.95908 1.92848 1.93485 1.94649 1.95082 1.88104 1.87503 1.87213 2.12976 2.10795 2.04524 2.21558 2.03115 2.02480 2.14000 2.01299 2.12970 2.14069 2.04143 2.10101 2.06855 2.09078 2.12382 2.06782 2.11958 2.09561 2.07873 2.07132 2.13311 0.04700 -3.09652 -3.09713 0.04253 -1.48034 0.66040 2.70433 1.66367 -2.47877 -0.43484 -1.47479 0.66789 2.71160 1.66438 -2.47612 -0.43242 -3.08297 0.08248 1.16672 -2.14590 2.65957 -0.44874 -0.50822 2.66666 -3.13551 0.01670 0.00795 -3.12303 -3.13863 0.00625 0.00110 -3.13721 3.12433 1.07501 -1.11463 0.97482 -1.07449 3.01905 -1.06069 -3.11001 0.98354 -3.13747 1.09597 -1.09289 0.99439 -1.05536 3.03897 -1.04107 -3.09082 1.00351 -0.00769 -3.12878 3.12356 0.00246 -0.00156 -3.12537 3.11893 -0.00489 0.01750 2.11361 -2.07391 -3.10301 -1.00690 1.08877 -0.01041 3.13749 3.12797 -0.00732 0.01062 -3.13712 3.13459 -0.01315 3.07869 -0.08595 -0.04483 3.07372 -0.16236 2.94375 -3.13346 -0.02735 -3.01377 0.11627 -0.02412 3.10592 -3.11700 0.01531 0.05766 -3.09322 0.04336 -3.11866 -3.08629 0.03487 3.11216 -0.03781 -0.01996 3.11324 3.12192 -0.01132 0.00047 -3.13277</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000159 0.000025 0.008694 0.002188</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.384205e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">17 18 26 8 8 9 10 11 20 21 22 12 14 17 27 28 18 29 30 13 31 15 19 16 32 16 20 33 34 35 36 37 38 39 40 41 22 23 24 25 42 26 43 26 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8885 1.8879 1.4068 1.2939 1.2969 1.4064 1.4753 1.4758 1.3125 1.3947 1.4731 1.4304 1.4333 1.5409 1.1039 1.1041 1.5409 1.1036 1.104 1.4088 1.0941 1.4336 1.5212 1.3971 1.0934 1.424 1.4613 1.0951 1.0992 1.1001 1.0993 1.1001 1.1027 1.1054 1.1063 1.1005 1.4401 1.434 1.4189 1.4007 1.0937 1.3926 1.0925 1.4122 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">9 9 10 20 4 4 5 6 6 12 6 6 6 17 17 27 6 6 6 18 18 29 9 9 13 12 12 15 9 9 16 13 13 16 14 14 15 1 1 1 10 10 34 2 2 2 11 11 36 13 13 13 38 38 39 7 7 15 7 7 22 8 8 21 21 21 25 22 22 26 23 23 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">10 11 11 21 5 22 22 12 14 14 17 27 28 27 28 28 18 29 30 29 30 30 13 31 31 15 19 19 16 32 32 16 20 20 15 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 15 41 41 22 23 23 21 24 24 25 42 42 26 43 43 26 44 44 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.6435 121.5158 116.8403 128.2541 123.1386 118.0049 118.8387 121.2281 121.1236 117.6482 111.0256 110.9058 109.0588 110.0191 109.0958 106.6154 110.9877 110.9664 109.0107 110.1058 109.0572 106.59 122.4175 120.1166 117.4631 119.117 119.0002 121.8726 120.1958 121.0114 118.7927 118.5824 121.1276 120.2821 122.0348 120.2924 117.6719 109.0284 106.0695 105.9422 112.5759 112.3551 110.4455 109.1283 106.0492 105.9616 112.5474 112.2477 110.4923 110.8527 111.5407 111.765 107.7673 107.4382 107.2661 122.022 120.7847 117.1817 126.9657 116.3652 116.0075 122.625 115.3233 122.0235 122.657 116.9594 120.3803 118.5287 119.7896 121.6794 118.4783 121.4431 120.0683 119.1058 118.6858 122.2067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 21 21 20 20 4 4 5 5 6 6 14 14 6 6 12 12 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 31 31 12 12 19 19 12 12 12 15 15 15 9 9 32 32 13 13 20 20 13 13 16 16 7 7 23 23 7 7 22 22 8 8 21 21 21 21 42 42 22 22 43 43 23 23 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 21 21 22 22 22 22 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">12 14 12 14 17 27 28 17 27 28 18 29 30 18 29 30 15 41 22 23 21 24 21 24 13 31 13 31 16 32 16 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 15 19 15 19 16 20 16 20 38 39 40 38 39 40 15 33 15 33 14 33 14 33 7 41 7 41 8 24 8 24 25 42 25 42 26 43 26 43 26 44 26 44 3 25 3 25 3 24 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">2.7488 -177.4242 -177.489 2.3379 -84.8075 37.8366 154.9539 95.4197 -141.9361 -24.8189 -84.5011 38.2702 155.3627 95.272 -141.9568 -24.8643 -176.5298 4.7486 66.8122 -122.9418 152.3681 -25.7361 -29.119 152.7768 -179.6866 0.9319 0.4806 -178.9008 -179.8044 0.3562 0.0286 -179.8109 179.0201 61.6013 -63.8514 55.8645 -61.5543 172.993 -60.7632 -178.182 56.3652 -179.741 62.8179 -62.589 56.9918 -60.4494 174.1437 -59.6323 -177.0735 57.5196 -0.4369 -179.298 178.9601 0.099 -0.1121 -179.0941 178.715 -0.2671 1.206 121.3 -118.621 -177.6223 -57.5283 62.5506 -0.5804 179.784 179.2626 -0.373 0.622 -179.7333 179.6129 -0.7424 176.4978 -4.7368 -2.467 176.2984 -9.2932 168.6856 -179.5693 -1.5906 -172.6997 6.6375 -1.3624 177.9748 -178.5691 0.8897 3.3142 -177.227 2.4822 -178.6875 -176.833 1.9974 178.311 -2.1584 -1.137 178.3936 178.8717 -0.6608 0.0248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.528967"
                                 y3="-3.122599"
                                 z3="0.873207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.183645"
                                 y3="3.8784"
                                 z3="-0.178875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.473436"
                                 y3="0.856685"
                                 z3="0.002085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.09394"
                                 y3="-2.510607"
                                 z3="1.400039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.569844"
                                 y3="-2.234995"
                                 z3="-0.104297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.473079"
                                 y3="0.230696"
                                 z3="-0.042731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.965259"
                                 y3="0.586539"
                                 z3="-0.212484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.556994"
                                 y3="-1.862669"
                                 z3="0.521347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.086807"
                                 y3="0.116462"
                                 z3="-0.212492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.373894"
                                 y3="-0.935252"
                                 z3="-0.179702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.098957"
                                 y3="1.491213"
                                 z3="0.418161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.508937"
                                 y3="-1.120096"
                                 z3="-0.589277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.132323"
                                 y3="-1.234327"
                                 z3="-0.788904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.244524"
                                 y3="1.243086"
                                 z3="-0.026269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.297894"
                                 y3="-0.100458"
                                 z3="-0.621741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8769"
                                 y3="1.118406"
                                 z3="-0.220132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.427582"
                                 y3="-1.738163"
                                 z3="1.125703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.42935"
                                 y3="2.376934"
                                 z3="-0.789212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.555651"
                                 y3="-2.560407"
                                 z3="-1.159645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.14702"
                                 y3="-0.208082"
                                 z3="-0.840071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.370789"
                                 y3="0.529042"
                                 z3="-0.285826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.149074"
                                 y3="-0.56406"
                                 z3="0.157663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.037415"
                                 y3="1.732133"
                                 z3="-0.661933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.552261"
                                 y3="-0.451808"
                                 z3="0.284324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.411649"
                                 y3="1.842342"
                                 z3="-0.576072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.147821"
                                 y3="0.738863"
                                 z3="-0.09301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.028215"
                                 y3="-1.586728"
                                 z3="-1.019812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.394479"
                                 y3="-0.589554"
                                 z3="-0.465582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.419477"
                                 y3="2.033041"
                                 z3="1.120923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.022717"
                                 y3="1.271294"
                                 z3="1.001686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.133497"
                                 y3="-1.999217"
                                 z3="-0.728079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.653053"
                                 y3="2.202652"
                                 z3="0.277969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.228535"
                                 y3="1.986611"
                                 z3="-0.061588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.433554"
                                 y3="-2.13398"
                                 z3="1.413587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.813164"
                                 y3="-1.141981"
                                 z3="1.973023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.523856"
                                 y3="2.652774"
                                 z3="-1.36416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.139366"
                                 y3="1.892674"
                                 z3="-1.484655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.266632"
                                 y3="-3.388008"
                                 z3="-1.034341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.325715"
                                 y3="-2.814349"
                                 z3="-0.540926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.227112"
                                 y3="-2.579015"
                                 z3="-2.208962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.465327"
                                 y3="-0.988683"
                                 z3="-1.560291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.431961"
                                 y3="2.574265"
                                 z3="-1.007175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.133965"
                                 y3="-1.29491"
                                 z3="0.67427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.921796"
                                 y3="2.763538"
                                 z3="-0.867144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.11590319999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.088026 0.000000 14.582896 13.988544 0.000000 10.653555 12.204144 4.971310 0.000000 9.194113 10.677206 5.797846 2.159133 0.000000 4.038590 4.031168 11.962988 9.109893 7.462318 0.000000 9.332111 8.788749 5.518970 4.089478 2.887608 6.450398 0.000000 10.170439 11.328293 4.796148 1.216649 1.226590 8.317598 3.011768 0.000000 4.849611 4.872752 10.588329 7.814402 6.126888 1.401292 5.073888 6.971052 0.000000 2.688363 4.881285 12.972971 9.727138 8.049720 1.479751 7.495338 9.006239 2.517527 0.000000 4.851727 2.689175 12.595269 10.074125 8.542137 1.480894 7.149776 9.283569 2.517223 2.514113 0.000000 4.723295 6.217465 10.193387 7.034834 5.222281 2.445650 4.803437 6.211314 1.415972 2.899982 3.813407 0.000000 5.954154 7.213041 8.891405 5.808114 3.895647 3.723401 3.639070 4.909304 2.444768 4.295521 4.961830 1.395695 0.000000 6.182614 4.741819 9.725680 7.503379 5.939804 2.447787 4.264739 6.603273 1.418944 3.815974 2.899461 2.443670 2.820670 0.000000 7.084806 7.118252 7.854862 5.402279 3.612190 4.228130 2.400274 4.390011 2.827114 5.163144 5.163818 2.435041 1.417700 2.439071 0.000000 7.150341 5.981706 8.357391 6.364271 4.810277 3.708369 2.891506 5.394072 2.426446 4.943895 4.286277 2.794764 2.433946 1.386911 1.407895 0.000000 1.787027 5.815439 13.207271 9.556742 8.106699 2.480468 7.864419 9.005740 3.272557 1.533503 3.322270 3.441170 4.729569 4.510736 5.661213 5.538950 0.000000 5.849586 1.787700 13.016113 10.925838 9.258839 2.465365 7.630096 10.022284 3.306032 3.368257 1.533431 4.560483 5.612989 3.465662 5.700645 4.757368 4.538824 0.000000 6.334749 8.607814 8.802975 5.307839 3.314871 4.938015 4.141904 4.497379 3.803877 5.178502 6.288619 2.493019 1.492812 4.313165 2.531231 3.810453 5.443768 6.947481 0.000000 8.387521 8.418739 6.470432 4.359364 2.583441 5.693311 1.301846 3.224762 4.292374 6.594481 6.594163 3.776333 2.500240 3.777662 1.465274 2.498029 7.030705 7.066367 2.921412 0.000000 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7.438644 4.739303 2.444199 2.814824 1.381317 2.454216 0.000000 13.287039 12.725137 1.334234 4.123915 4.652513 10.633169 4.187040 3.722605 9.256350 11.643028 11.283499 8.868003 7.574843 8.407743 6.521599 7.036115 11.900037 11.713192 7.547147 5.144202 2.791614 2.399049 2.400848 1.383752 1.411724 0.000000 2.862635 5.648878 12.779116 9.482771 7.680424 2.136795 7.367737 8.726805 2.705862 1.117900 3.398013 2.598051 3.918607 4.091932 4.974273 5.019029 2.187615 3.990577 4.579458 6.329810 8.692438 9.308863 9.660671 10.720788 10.997554 11.452996 0.000000 2.868233 4.482105 13.950964 10.824875 9.121244 2.131523 8.445855 10.081005 3.391638 1.114822 2.605565 3.923546 5.311361 4.557817 6.118166 5.781094 2.187780 3.136281 6.201443 7.560421 9.830769 10.561988 10.688929 11.971045 12.054501 12.617955 1.779945 0.000000 5.576014 2.864806 12.003208 9.654062 8.280574 2.146022 6.680958 8.897198 2.688360 3.378358 1.117652 4.064138 5.012835 2.582731 4.957433 3.896773 3.903624 2.187858 6.421052 6.313004 8.057866 9.005158 8.648014 10.310671 9.978336 10.715238 4.249239 3.646318 0.000000 4.424827 2.866465 13.539470 10.807785 9.346088 2.138932 8.108690 10.090754 3.380449 2.585632 1.114540 4.538343 5.779299 3.915639 6.106621 5.291091 3.070244 2.186742 7.017271 7.548891 9.510341 10.370450 10.207167 11.724496 11.556822 12.231265 3.639200 2.398716 1.779004 0.000000 3.918587 6.644653 11.008921 7.551573 5.742194 2.690110 5.740147 6.807524 2.178097 2.540102 4.166533 1.087288 2.143234 3.434434 3.414270 3.881986 2.960994 4.942204 2.673289 4.641501 6.992383 7.475296 8.083893 8.880418 9.370176 9.697590 1.960921 3.562311 4.618621 4.694243 0.000000 6.613268 3.934707 10.219272 8.306369 6.864218 2.702583 4.917435 7.426355 2.186523 4.178382 2.551126 3.437083 3.906874 1.086381 3.414757 2.139723 4.893535 2.979442 5.399311 4.637047 6.277381 7.344256 6.772530 8.624000 8.117797 8.929484 4.656719 4.727320 1.964585 3.570130 4.347259 0.000000 8.165373 6.249477 7.784674 6.406646 5.065048 4.593446 2.606857 5.430193 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8.301333 2.594957 4.694507 7.011894 9.515488 8.716716 7.008367 5.948588 5.912419 4.605922 4.615761 10.081553 8.866187 6.503011 3.604211 2.169568 3.423475 1.093139 3.914174 2.154234 3.402983 9.428075 10.337408 8.152718 9.753163 8.006239 6.230336 3.826056 9.481244 10.400212 7.964209 9.607437 7.591193 6.237252 6.433460 4.107090 0.000000 12.795697 13.387102 2.622094 2.483216 3.767345 10.740156 4.658787 2.643202 9.370216 11.545105 11.576122 8.736525 7.412388 8.782440 6.668971 7.468352 11.578844 12.220248 7.050935 5.323912 3.447278 2.177342 3.917135 1.096019 3.453613 2.173739 11.293774 12.599948 11.074741 12.428899 9.399387 9.465816 7.196615 10.626527 12.018487 11.546798 12.862982 7.878404 6.125452 7.101074 5.184903 5.009850 0.000000 13.881532 12.176138 2.607534 6.024764 6.066535 10.730721 4.563123 5.377917 9.412253 11.905723 11.168161 9.286392 8.108615 8.349109 6.851806 7.024767 12.371141 11.357995 8.389712 5.624033 3.440718 3.907132 2.157962 3.435242 1.092509 2.179376 11.783500 12.770870 10.555944 12.181572 10.232375 8.669136 6.251328 11.679927 12.689717 10.458056 12.108318 9.462715 7.907930 8.255448 5.866833 2.500942 4.346490 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2910938 0.0595455 0.0507858</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-14.22583 -14.04832 -14.01197 -10.00423 -9.97390 -9.97320 -9.96642 -9.96633 -9.96601 -9.96573 -9.96510 -9.95753 -9.93699 -9.93546 -9.93145 -9.92612 -9.91260 -9.90966 -9.90929 -9.90753 -9.89009 -9.18476 -9.18430 -7.01023 -7.00974 -6.99665 -6.99640 -6.99621 -6.99596 -1.17680 -1.15095 -1.00516 -0.89731 -0.87815 -0.81790 -0.81293 -0.80832 -0.79031 -0.75218 -0.72565 -0.71571 -0.70351 -0.69401 -0.66356 -0.64660 -0.63244 -0.60480 -0.59178 -0.58410 -0.56984 -0.55589 -0.53835 -0.51857 -0.51344 -0.50732 -0.49753 -0.48346 -0.47339 -0.47208 -0.46278 -0.45170 -0.44209 -0.43971 -0.43646 -0.42641 -0.42426 -0.41594 -0.41249 -0.39774 -0.39220 -0.39015 -0.38693 -0.38444 -0.37926 -0.37526 -0.37313 -0.36149 -0.35256 -0.34625 -0.34215 -0.33662 -0.32988 -0.32347 -0.31599 -0.30788 -0.28141 -0.27557 -0.27185 -0.27098 -0.26752 -0.26659 -0.26514 -0.26257 -0.25174 -0.24133 -0.23203 -0.20118 -0.18554</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.12183 -0.08608 -0.05685 -0.04443 -0.03809 -0.01372 -0.00697 0.00847 0.05304 0.05641 0.05737 0.07808 0.07893 0.08488 0.08904 0.09210 0.09538 0.10196 0.10278 0.10855 0.11408 0.12421 0.12866 0.13412 0.13806 0.14487 0.14787 0.15088 0.15410 0.15635 0.16082 0.16369 0.16879 0.18547 0.18602 0.19001 0.19417 0.20790 0.21351 0.21854 0.22694 0.23289 0.24012 0.24564 0.25106 0.25307 0.26003 0.26233 0.26548 0.27195 0.27621 0.28043 0.28505 0.28893 0.29969 0.30820 0.31316 0.31471 0.31706 0.32809 0.32871 0.33596 0.34571 0.34946 0.35144 0.35176 0.36333 0.36869 0.36962 0.37425 0.37614 0.38216 0.38450 0.38977 0.39178 0.39577 0.40026 0.40805 0.41030 0.41163 0.42093 0.42992 0.43456 0.44143 0.45747 0.46343 0.46694 0.47132 0.47860 0.48806 0.49424 0.50211 0.51079 0.52256 0.52554 0.52888 0.55286 0.57623 0.58552 0.58951 0.59293 0.60369 0.61403 0.61954 0.62447 0.63482 0.64190 0.64679 0.65366 0.66240 0.67613 0.68023 0.69384 0.69782 0.70115 0.70996 0.71725 0.72896 0.73456 0.75513 0.76113 0.77548 0.80776 0.81258 0.82192 0.84921 0.85708 0.86212 0.86966 0.87737 0.88473 0.90661 0.90942 0.92338 0.92916 0.94417 0.94494 0.94878 0.95199 0.96643 0.97968 0.98940 1.00942 1.01448 1.02478 1.03697 1.06604 1.06793 1.08741 1.09230 1.09810 1.11647 1.11890 1.12936 1.14025 1.14620 1.16076 1.17404 1.21048 1.21602 1.24576 1.25731 1.28552 1.31150 1.32234 1.37152 1.37774 1.42642 1.45286 1.47386 1.49627 1.53542 1.59194 1.82164 1.94385 5.88973 5.89068 5.89216 5.89584 5.90586 5.90655 8.67332 8.68924 22.24442 22.32411 22.46590 22.47777 22.49332 22.54110 22.54914 22.56950 22.58756 22.60786 22.61120 22.63740 22.65293 22.65411 22.69530 22.75316 22.76037 22.81986 31.32481 31.53660 31.54483 41.47582 41.59430 52.98536 217.55614 217.57451</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
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                             rows="312">0.74381 1.22406 0.97373 1.01207 1.08196 0.92151 1.79527 1.79097 1.80235 0.22792 0.22821 0.22744 0.82865 0.77448 0.91732 0.79073 0.70452 0.95622 0.74381 1.22406 0.97371 1.01209 1.08169 0.92145 1.79953 1.78889 1.80019 0.22766 0.22836 0.22758 0.88180 0.74822 0.89025 0.88402 0.66170 0.90874 1.13092 0.86136 1.02412 0.90595 1.12325 1.42604 1.39859 0.31302 0.48979 0.49384 1.13260 0.85893 0.98267 0.90706 1.16591 1.19569 0.98852 0.34732 0.33712 0.25177 1.13257 0.85893 0.97732 0.91927 0.97390 1.26574 1.11920 0.21907 0.40075 0.32540 1.15911 0.83116 0.80579 0.74008 0.94735 0.94631 1.19291 0.04677 0.10423 0.41085 1.15959 0.83049 0.86830 0.75054 0.94243 1.04742 0.97851 -0.04654 0.24091 0.30121 1.15948 0.83056 0.89777 0.57410 0.98410 1.02173 0.97958 0.16462 0.21050 0.15822 1.17440 0.81402 0.77040 0.28710 0.83137 0.95117 0.79356 -0.09636 -0.19687 0.16384 1.17435 0.81422 0.73297 0.64365 0.89127 0.83523 0.90037 0.18310 0.10677 0.10995 1.17434 0.81422 0.73298 0.64485 0.92850 0.80938 0.88958 0.18851 0.07977 0.11972 1.17425 0.81394 0.74242 0.55164 0.92684 0.90878 0.82922 0.17911 0.21688 0.26678 1.17439 0.81376 0.75828 0.39909 0.92761 0.90985 0.74861 -0.10017 -0.16082 0.18448 1.17426 0.81405 0.74331 0.53751 0.92468 0.91273 0.82475 0.05468 0.13855 0.27373 1.17425 0.81387 0.74773 0.44329 0.90010 0.91308 0.83417 -0.10825 -0.19668 0.18534 1.17438 0.81390 0.75383 0.56469 0.93836 0.93432 0.74416 0.13153 0.14122 0.21226 1.17437 0.81413 0.73286 0.76445 0.89284 0.81202 0.92823 0.22488 0.13043 0.14947 1.17438 0.81411 0.73358 0.76331 0.93493 0.78063 0.91480 0.27701 0.09623 0.13618 1.17413 0.81425 0.71968 0.75187 0.94588 0.88497 0.92773 0.25198 0.17278 0.22689 1.17448 0.81385 0.77553 0.55279 0.92610 0.82095 0.81039 0.05047 0.22607 0.23204 1.17435 0.81395 0.76521 0.37627 0.86394 0.91987 0.80652 -0.07122 0.00582 0.16639 1.17429 0.81391 0.75806 0.37453 0.91333 0.80583 0.88303 -0.15390 -0.01941 0.18288 1.17436 0.81404 0.75430 0.53652 0.92924 0.90656 0.79110 0.02821 0.13148 0.22739 1.17429 0.81406 0.74836 0.56942 0.91449 0.92778 0.80910 0.17035 0.17798 0.22494 1.17435 0.81411 0.75405 0.53977 0.93380 0.91419 0.78875 0.08273 0.15597 0.22384 1.17439 0.81402 0.78084 0.26564 0.70778 0.96032 0.87229 0.01266 -0.10107 0.14759 0.50810 0.24489 0.50931 0.23940 0.50793 0.24543 0.50942 0.24035 0.52084 0.23721 0.52053 0.24257 0.51305 0.22461 0.50761 0.19565 0.50920 0.21968 0.50787 0.19888 0.50898 0.21983 0.51397 0.25173 0.50475 0.21051 0.51018 0.25684 0.51037 0.22044 0.51162 0.22623 0.50121 0.20407 0.50983 0.22676</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6020 2.0462 -2.3674</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0697</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.8263 -176.6503 -165.2892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3485 5.8989 4.1786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2377 -4.0617 7.2994 -9.3485 5.8989 4.1786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-298.2975 39.3815 38.3048 -197.8176 32.2662 -27.2535 -92.8724 11.8739 -12.2747 10.7422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21827.7377 -4086.7739 -613.5214 -137.0250 -176.1732 -456.5852 271.9146 -131.0247 229.7985 -4559.4223 -3455.0005 -761.6468 152.8113 -5.9249 -67.9794</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="6.831623"
                                 y3="-3.205134"
                                 z3="0.195673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.991616"
                                 y3="4.090365"
                                 z3="0.324316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.605236"
                                 y3="1.056644"
                                 z3="-0.31834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.445372"
                                 y3="-1.790613"
                                 z3="2.286237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.664961"
                                 y3="-2.063495"
                                 z3="0.891087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.506649"
                                 y3="0.227014"
                                 z3="0.024343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.995709"
                                 y3="0.513516"
                                 z3="-0.342702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.755524"
                                 y3="-1.456652"
                                 z3="1.243788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.121209"
                                 y3="0.067201"
                                 z3="-0.157035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.464477"
                                 y3="-0.826476"
                                 z3="-0.362152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.071323"
                                 y3="1.460084"
                                 z3="0.606178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.576369"
                                 y3="-1.150933"
                                 z3="-0.672178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.193838"
                                 y3="-1.335776"
                                 z3="-0.869911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.204772"
                                 y3="1.119119"
                                 z3="0.171686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.293018"
                                 y3="-0.271628"
                                 z3="-0.536266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.831736"
                                 y3="0.937951"
                                 z3="-0.012464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.619992"
                                 y3="-1.870984"
                                 z3="0.759966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.261288"
                                 y3="2.543003"
                                 z3="-0.473393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.697512"
                                 y3="-2.669572"
                                 z3="-1.407233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.150586"
                                 y3="-0.423018"
                                 z3="-0.705177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.389509"
                                 y3="0.481099"
                                 z3="-0.381749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.25867"
                                 y3="-0.355004"
                                 z3="0.405259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.029682"
                                 y3="1.517671"
                                 z3="-1.138113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.660918"
                                 y3="-0.144392"
                                 z3="0.45718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.418327"
                                 y3="1.700656"
                                 z3="-1.144977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.212195"
                                 y3="0.860948"
                                 z3="-0.333195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.149953"
                                 y3="-1.320853"
                                 z3="-1.297661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.44669"
                                 y3="-0.36429"
                                 z3="-0.564081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.430171"
                                 y3="1.842864"
                                 z3="1.418802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.050571"
                                 y3="1.22788"
                                 z3="1.060076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.237633"
                                 y3="-1.986762"
                                 z3="-0.91946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.561653"
                                 y3="2.074247"
                                 z3="0.566392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.129898"
                                 y3="1.739258"
                                 z3="0.241463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.678341"
                                 y3="-2.391028"
                                 z3="0.985853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.050291"
                                 y3="-1.439977"
                                 z3="1.676098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.310825"
                                 y3="2.855562"
                                 z3="-0.92874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.977724"
                                 y3="2.236005"
                                 z3="-1.249783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.537166"
                                 y3="-3.367336"
                                 z3="-1.561984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.014761"
                                 y3="-3.148168"
                                 z3="-0.710364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.179571"
                                 y3="-2.553656"
                                 z3="-2.377894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.507259"
                                 y3="-1.353553"
                                 z3="-1.172029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.381213"
                                 y3="2.183393"
                                 z3="-1.714661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.280599"
                                 y3="-0.772249"
                                 z3="1.101705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.887489"
                                 y3="2.48477"
                                 z3="-1.745961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.11590319999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.344826 0.000000 15.061536 13.945998 0.000000 11.556034 12.139430 4.987528 0.000000 9.590205 10.636143 5.966935 2.278327 0.000000 4.149036 4.149770 12.145101 9.451225 7.578236 0.000000 9.593747 8.777022 5.635813 4.268628 2.934471 6.519007 0.000000 10.781624 11.252625 4.855634 1.293878 1.296914 8.519699 3.081471 0.000000 4.959814 4.965559 10.773191 8.165427 6.254454 1.406371 5.139700 7.181497 0.000000 2.799691 4.992438 13.204752 10.302846 8.317968 1.475349 7.579600 9.380011 2.516274 0.000000 5.003142 2.800851 12.716629 10.195935 8.505696 1.475754 7.193003 9.318107 2.515066 2.514078 0.000000 4.804174 6.334676 10.424188 7.646323 5.545097 2.471812 4.876765 6.622482 1.430411 2.922766 3.830979 0.000000 6.034450 7.340835 9.135186 6.478336 4.303605 3.770506 3.724384 5.383170 2.488232 4.330770 5.003055 1.408778 0.000000 6.333048 4.815786 9.822438 7.560573 5.861814 2.473095 4.274972 6.580967 1.433334 3.833537 2.919273 2.450169 2.851915 0.000000 7.203787 7.227835 8.012130 5.720680 3.741359 4.279907 2.427383 4.578599 2.873549 5.204052 5.209241 2.450580 1.433599 2.467827 0.000000 7.294321 6.056030 8.443349 6.370004 4.695952 3.743230 2.878132 5.324964 2.453731 4.969686 4.316183 2.800429 2.456861 1.397126 1.423961 0.000000 1.888500 5.988787 13.588245 10.180742 8.288226 2.486417 8.056092 9.397130 3.292623 1.540887 3.379453 3.439935 4.746976 4.577174 5.710937 5.604834 0.000000 5.996223 1.887868 12.953022 10.982488 9.268606 2.486168 7.536571 10.012436 3.287798 3.377432 1.540869 4.570938 5.634386 3.433055 5.710500 4.733876 4.597078 0.000000 6.362660 8.759140 9.165479 6.392460 4.117746 4.994911 4.303337 5.322464 3.863577 5.216623 6.343350 2.525207 1.521205 4.372527 2.583086 3.870092 5.437398 6.990783 0.000000 8.501021 8.511259 6.633367 4.655587 2.744550 5.740997 1.312523 3.413586 4.334629 6.636227 6.631581 3.797518 2.521228 3.795458 1.461316 2.502336 7.077003 7.068461 2.992550 0.000000 10.880867 10.076251 4.255306 3.659737 2.935991 7.910674 1.394724 2.555625 6.527730 8.950040 8.574385 6.191896 4.954433 5.657679 3.761845 4.261923 9.381200 8.893601 5.261377 2.436146 0.000000 11.452587 11.173013 3.703492 2.373586 2.386395 8.792875 2.536684 1.473063 7.413302 9.764773 9.507033 6.965065 5.684876 6.633526 4.648794 5.268629 10.000598 9.989999 5.762473 3.301193 1.440101 0.000000 11.918549 10.449109 3.697183 4.779509 4.336458 8.711259 2.403758 3.820367 7.362175 9.810005 9.266831 7.139920 5.958125 6.383011 4.716943 5.023599 10.402014 9.370982 6.320743 3.498985 1.434011 2.437487 0.000000 12.864684 12.398886 2.413357 2.744640 3.584270 10.183551 3.808729 2.443625 8.806123 11.176358 10.852536 8.375051 7.082955 7.971640 6.037589 6.598984 11.416292 11.286393 7.090995 4.666027 2.500868 1.418927 2.822825 0.000000 13.263687 11.749738 2.425006 4.990875 5.088754 10.101687 3.710426 4.294147 8.750308 11.199761 10.637536 8.501192 7.281230 7.757797 6.072882 6.397467 11.757122 10.733814 7.521380 4.787173 2.487155 2.823787 1.400666 2.455597 0.000000 13.673109 12.640983 1.406798 4.124787 4.757532 10.743524 4.230787 3.727382 9.368751 11.798005 11.338393 9.022274 7.743577 8.436047 6.606192 7.051649 12.192584 11.596973 7.833402 5.235153 2.848544 2.416633 2.417135 1.392590 1.412206 0.000000 2.934037 5.711435 13.011780 10.253549 8.149540 2.134813 7.438907 9.262016 2.709894 1.103862 3.371112 2.653947 3.979201 4.097138 5.026968 5.039933 2.181149 3.952366 4.653523 6.391709 8.775439 9.610150 9.609806 11.015374 10.992788 11.609861 0.000000 2.965770 4.565117 14.125724 11.348820 9.382270 2.111787 8.490798 10.418581 3.377972 1.104143 2.566999 3.950934 5.350680 4.553650 6.154432 5.790322 2.169483 3.140980 6.251262 7.598813 9.874145 10.749160 10.659534 12.152593 12.057366 12.720137 1.770503 0.000000 5.722351 2.947418 12.185518 9.629634 8.116589 2.135729 6.794262 8.827403 2.711019 3.371492 1.103609 4.095315 5.080926 2.651699 5.040774 3.976950 3.955048 2.182053 6.502407 6.386733 8.139028 9.019637 8.843793 10.329762 10.177726 10.830217 4.231591 3.587437 0.000000 4.583541 2.956118 13.726268 10.989977 9.317843 2.111439 8.198824 10.168578 3.377824 2.566440 1.104024 4.552970 5.821085 3.948574 6.160052 5.335789 3.142996 2.168881 7.066327 7.595936 9.578708 10.450586 10.321217 11.807015 11.688516 12.347116 3.586931 2.308636 1.769911 0.000000 3.955340 6.786964 11.277920 8.327276 6.174510 2.720656 5.828542 7.339271 2.193995 2.572099 4.191746 1.094088 2.145538 3.450203 3.429180 3.894217 2.917107 4.981258 2.675138 4.663441 7.092142 7.785375 8.071104 9.190956 9.411352 9.886982 2.059961 3.613414 4.642807 4.707984 0.000000 6.800143 3.985973 10.255920 8.184950 6.674116 2.736622 4.902232 7.268620 2.205603 4.207467 2.584032 3.454860 3.944888 1.093356 3.444660 2.149152 4.995574 2.930686 5.465714 4.651230 6.233251 7.241824 6.830872 8.517333 8.169971 8.902907 4.658401 4.724188 2.066761 3.623895 4.376814 0.000000 8.328399 6.316194 7.785348 6.129778 4.763841 4.635728 2.522280 5.129815 3.450003 5.950217 4.962725 3.895275 3.438452 2.166689 2.162205 1.095057 6.591193 5.242919 4.741114 2.685368 3.789139 4.865417 4.387987 6.093293 5.718960 6.428359 6.077346 6.706391 4.459733 5.998834 4.988886 2.476132 0.000000 2.433881 6.646109 12.824728 9.235455 7.351213 2.794302 7.398944 8.489386 3.126299 2.209740 3.889685 2.950456 4.086463 4.370646 5.102917 5.184121 1.099171 5.178213 4.653112 6.380364 8.672350 9.184370 9.778488 10.593732 11.100677 11.441985 2.565566 3.104355 4.263200 3.871049 2.422662 4.959334 6.188838 0.000000 2.432677 5.693455 14.024419 10.519228 8.772721 2.808912 8.522312 9.815355 3.769812 2.207719 3.242446 4.203104 5.484356 4.858009 6.277403 5.978219 1.100101 4.594232 6.298498 7.652275 9.850639 10.443509 10.875354 11.845536 12.220935 12.637250 3.109347 2.516473 3.669882 2.738055 3.866128 5.074625 6.871446 1.806428 0.000000 6.659637 2.433094 12.066533 10.420845 8.727570 2.802852 6.752851 9.401120 3.128206 3.899915 2.209455 4.373347 5.223637 2.943066 5.106479 4.076869 5.187088 1.099279 6.619070 6.373859 8.076659 9.247893 8.449725 10.505054 9.799845 10.726934 4.275826 3.881024 2.559444 3.103458 4.959832 2.430119 4.482819 5.597092 5.316256 0.000000 5.694250 2.432412 13.665844 11.719984 9.887620 2.797053 8.207642 10.704660 3.749331 3.229566 2.206402 4.834686 5.982264 4.183680 6.254055 5.449505 4.586330 1.100140 7.209030 7.627569 9.569651 10.688136 10.033776 12.001584 11.409100 12.301425 3.652224 2.729771 3.109795 2.521323 5.044698 3.872235 6.055382 5.300556 4.698817 1.807062 0.000000 5.580944 8.889182 10.232389 7.285988 5.037403 4.924795 5.387844 6.287738 4.034739 4.829010 6.363581 2.604638 2.173494 4.855881 3.490474 4.629702 4.929502 7.070094 1.102652 4.077639 6.362039 6.821723 7.418407 8.141057 8.616109 8.912963 4.160551 5.841021 6.663389 6.954282 2.282632 5.932148 5.595545 4.160725 5.879472 6.842415 7.156358 0.000000 6.906310 9.462742 8.686164 5.518413 3.280963 5.689885 4.179384 4.546785 4.525382 5.961003 6.988384 3.271752 2.184246 4.890202 2.898193 4.230838 5.961838 7.764166 1.105447 2.952383 4.966738 5.201648 6.170300 6.501148 7.273136 7.390768 5.509834 7.037168 7.014355 7.685864 3.459862 5.961680 4.981348 5.047338 6.737802 7.402916 8.074043 1.783751 0.000000 7.162224 9.231729 8.824923 6.612598 4.360946 5.676836 4.275674 5.459393 4.522648 5.914102 6.996001 3.259101 2.187689 4.908266 2.934641 4.267540 6.317467 7.444925 1.106292 3.017767 5.092413 5.681372 5.985865 6.924848 7.138328 7.529608 5.233680 6.881862 7.198048 7.783848 3.435133 5.980019 5.029176 5.619624 7.220837 6.958948 7.604740 1.780688 1.780972 0.000000 8.650775 9.386609 6.612349 4.558852 2.469967 6.332186 2.100550 3.301742 4.946865 7.038382 7.372673 4.119093 2.717999 4.658202 2.194483 3.473684 7.402570 7.841204 2.578419 1.100483 2.744696 3.324936 3.822001 4.622691 4.962396 5.267265 6.658478 8.038256 7.223750 8.292580 4.793615 5.597139 3.774086 6.632832 8.076872 7.185120 8.301563 3.670955 2.379354 2.395778 0.000000 11.704171 9.779770 4.589297 5.738671 5.033786 8.310831 2.567174 4.705577 7.013270 9.441125 8.795160 6.906322 5.833459 5.991178 4.573371 4.711427 10.177595 8.738587 6.346793 3.576050 2.162065 3.421615 1.093666 3.915678 2.169656 3.416397 9.232249 10.217740 8.423317 9.877789 7.863311 6.366535 4.043708 9.652695 10.657360 7.761246 9.370624 7.417841 6.384916 5.963112 4.039324 0.000000 13.366756 13.223336 2.667592 2.410029 3.845064 10.886870 4.701041 2.620037 9.522767 11.836073 11.579938 9.040793 7.750615 8.743210 6.793085 7.399423 11.956089 12.111440 7.654321 5.450121 3.482803 2.178836 3.914989 1.092530 3.450558 2.175075 11.692538 12.842319 11.029957 12.492398 9.805961 9.304542 6.938454 11.078458 12.362307 11.378136 12.839220 8.657203 6.941852 7.550815 5.319074 5.007412 0.000000 14.068431 12.164585 2.651094 6.051217 6.166476 10.782835 4.582677 5.386898 9.461816 11.905730 11.255136 9.274063 8.093777 8.427755 6.874573 7.109546 12.556846 11.221321 8.369242 5.654795 3.480758 3.917284 2.180873 3.437682 1.093677 2.176727 11.683701 12.714007 10.811192 12.327647 10.195369 8.769464 6.380798 11.952948 13.024006 10.237722 11.878188 9.455501 8.203132 7.911656 5.852225 2.524525 4.344181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2747280 0.0571182 0.0496334</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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 15037 LenP2D= 45506.</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= 312 RedAO= T EigKep= 3.63D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 282 282 283 283 283 MxSgAt= 44 MxSgA2= 44.</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">-2029.22657582037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2028.97673853073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.249837289638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2023.60899630118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.367742229551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.38762888647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.778632585296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2028.30638740435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.081241482118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.64672040476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.340333000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.65508450553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008364100770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.67800314320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022918637678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68607288456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008069741360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68746326236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001390377794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68758455895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121296593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68759984652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015287570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775198319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152136671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775611445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004131261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775302870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003085755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775855980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005531107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775877835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775878800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775878891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775878914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775878910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.68775878914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-2029.68775879</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.023188654891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.625012081649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.147972553000e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   402653184 MDV=   402453067</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453067 LenY=   402355282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.02372283e+00 8.05041661e-01 -9.31419070e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">17 17 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023076962 -0.030887414 -0.001719152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016697033 0.033787127 0.009342375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057319759 0.005140250 0.004125902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046862987 -0.051367343 0.073436448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071043607 -0.030924548 -0.045699105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011603007 0.000373653 0.005293308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011660377 0.005648510 -0.001837663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025726949 0.066639315 -0.020005025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013954118 0.001910213 0.000282796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006111310 0.006281192 -0.009845694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007518520 -0.006852930 0.004313902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140396 0.001295133 0.001103493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518482 -0.002195879 -0.004059627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645402 0.002484570 0.001893539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008072365 -0.000266653 -0.001314521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124032 0.009934577 0.003648899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020459657 0.020151946 0.008952648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012769669 -0.021785348 -0.014418689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009689271 -0.014785505 0.001768504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014534745 -0.005911568 -0.005776091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021027442 0.006027380 -0.004614604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013540587 0.004624486 -0.001404600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010160238 -0.000122009 0.000933267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005299481 -0.010660649 0.004867582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009949645 0.002385460 -0.001568153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038451046 0.002030768 -0.004712985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004005175 0.003890027 0.006651283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005256933 -0.001111140 0.003649969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005779976 -0.003253802 -0.005195377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834037 0.000206770 -0.005237106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401045 -0.003965920 0.000468654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986092 0.004129685 -0.000200503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320617 -0.001005630 -0.000699668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003288543 0.002106832 -0.003152410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067044 0.000314058 -0.003447958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128976 -0.001890690 0.003887706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162444 -0.000549229 0.003399195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004964284 -0.000306186 -0.000222186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595689 0.000742487 -0.001902576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454305 -0.000416533 -0.004967041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001756990 0.006951416 0.003573425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001580204 -0.000747560 0.001271938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000115890 0.002162937 -0.000896380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242647 -0.000212254 0.000032283</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073436448</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016663208</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72025627679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72031631706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060040276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72031306965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003247417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72031706099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003991341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72049844178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181380793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72045248193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045959846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050506138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052579448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050351380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001547581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050590530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002391495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050595827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050596093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050596111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050596111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72050596113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-2029.72050596</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.021876644040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.535925787849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.104183148264e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   402653184 MDV=   402453067</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453067 LenY=   402355282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-100.704883 -100.704761 -24.284019 -18.796805 -18.796249 -14.208570 -14.062471 -14.017180 -10.004801 -9.981737 -9.981266 -9.978777 -9.976804 -9.976525 -9.972931 -9.972670 -9.966394 -9.940949 -9.940810 -9.940039 -9.935081 -9.922632 -9.922361 -9.922103 -9.920675 -9.906625 -9.183472 -9.183350 -7.009254 -7.009122 -6.995646 -6.995528 -6.995369 -6.995256 -1.112899 -1.104868 -0.948420 -0.907447 -0.878096 -0.815101 -0.798412 -0.794219 -0.783179 -0.746820 -0.730728 -0.720468 -0.710123 -0.698248 -0.666199 -0.651359 -0.639554 -0.612546 -0.600957 -0.585577 -0.570920 -0.561508 -0.540948 -0.522511 -0.504641 -0.503477 -0.486390 -0.478389 -0.468418 -0.460587 -0.457627 -0.450152 -0.446939 -0.445870 -0.431104 -0.429114 -0.416614 -0.411534 -0.403479 -0.401162 -0.394527 -0.391607 -0.389876 -0.384269 -0.378733 -0.371400 -0.370024 -0.367185 -0.360264 -0.352939 -0.349175 -0.344103 -0.331133 -0.326115 -0.320778 -0.315424 -0.279973 -0.273356 -0.271688 -0.269376 -0.269268 -0.265951 -0.265190 -0.260480 -0.250038 -0.240324 -0.232588 -0.205056 -0.195017 -0.133964 -0.098567 -0.059809 -0.056015 -0.049661 -0.045793 -0.037768 -0.003024 0.031950 0.050096 0.052870 0.067999 0.069804 0.073315 0.077337 0.080776 0.088931 0.095881 0.101077 0.101598 0.106619 0.111392 0.119919 0.126299 0.133756 0.137637 0.138863 0.142339 0.147799 0.151660 0.153887 0.157199 0.159861 0.170717 0.179887 0.181893 0.185067 0.196991 0.200359 0.206547 0.210389 0.219192 0.227424 0.232227 0.240679 0.242269 0.244354 0.247775 0.251396 0.260416 0.269556 0.273758 0.279390 0.284551 0.287593 0.296149 0.304017 0.307581 0.312437 0.316185 0.319973 0.332774 0.335871 0.340303 0.344769 0.350040 0.356164 0.358572 0.361573 0.363210 0.368738 0.371739 0.375256 0.377511 0.381178 0.389679 0.395968 0.396176 0.401163 0.402190 0.409840 0.417588 0.424100 0.435793 0.447938 0.455977 0.460555 0.465266 0.477977 0.480384 0.488014 0.492368 0.503468 0.506848 0.516288 0.524994 0.542564 0.557148 0.564831 0.579416 0.580776 0.590816 0.608387 0.610342 0.611182 0.617046 0.627527 0.642144 0.644353 0.653139 0.669585 0.686403 0.687616 0.694292 0.699206 0.709598 0.719676 0.721711 0.727178 0.749234 0.750802 0.774040 0.802722 0.807801 0.815968 0.851068 0.854847 0.866031 0.869431 0.877668 0.887700 0.892971 0.903346 0.910144 0.921309 0.942147 0.945968 0.953833 0.956521 0.972976 0.983160 0.984507 1.003366 1.004433 1.028842 1.037817 1.053732 1.066073 1.073855 1.079512 1.092510 1.097586 1.108063 1.116147 1.122070 1.133201 1.156671 1.159206 1.170468 1.204600 1.219959 1.248374 1.267900 1.292560 1.330519 1.368829 1.389241 1.429975 1.442304 1.466870 1.511165 1.524560 1.558410 1.742077 1.929077 5.887648 5.888988 5.890156 5.893369 5.907554 5.908367 8.644201 8.658491 22.240549 22.318193 22.459782 22.470629 22.492680 22.533435 22.549118 22.559026 22.575746 22.596645 22.601115 22.622641 22.626050 22.640553 22.679217 22.735521 22.746652 22.795137 31.338099 31.520254 31.552004 41.455607 41.550092 52.981725 217.517921 217.534214</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">137.017143 137.017144 37.167875 29.116683 29.116931 22.047186 22.047003 22.044762 15.957176 15.956097 15.954329 15.956888 15.957653 15.957659 15.957930 15.957965 15.954389 15.954490 15.955163 15.953107 15.954536 15.952938 15.953545 15.954155 15.953120 15.955442 21.398438 21.398437 20.479838 20.479850 20.497508 20.497505 20.497886 20.497873 3.668121 2.488102 2.812338 1.796359 1.911562 1.657963 1.676096 2.212309 2.325745 1.872439 1.724352 1.751105 1.980786 1.843773 1.945190 1.928911 1.584069 1.804534 1.659642 1.738323 1.603572 1.499690 1.775783 1.675706 1.167081 1.839040 1.800180 1.568894 1.634380 1.890035 1.770994 1.487384 1.120821 1.359126 2.021712 1.455577 1.392734 1.309506 1.948315 1.393616 1.340733 1.081722 1.606910 1.315193 1.862682 1.634831 1.775432 1.344923 1.312295 1.419876 1.417083 1.193848 1.593041 2.732467 1.408410 1.459359 1.863979 2.342906 1.990541 2.288621 2.283660 1.941394 1.771902 2.051633 2.151605 1.177218 2.457153 1.804313 1.700083 2.483430 1.673469 1.626476 1.859986 2.045118 1.928663 2.444406 1.769362 2.712971 1.179795 1.112240 2.462780 1.620624 1.957767 1.187779 1.573477 1.240995 1.573120 1.625318 1.736532 1.601336 1.762691 1.230514 1.296662 1.468043 1.209977 1.184951 1.142670 1.378058 1.446184 1.651993 1.424860 1.363156 1.309063 1.522569 1.571812 1.637060 2.170247 1.754571 1.404858 1.333919 1.397863 1.536569 2.252972 1.803133 1.437995 1.563320 1.630639 1.584231 1.422183 1.719505 1.344430 1.494071 1.506429 1.498201 1.662589 1.410434 1.714325 1.498214 1.642810 1.877307 2.066125 1.984344 1.929567 1.721916 1.880537 2.078221 2.239696 2.038528 1.763430 1.870886 1.790912 1.798133 2.128823 1.827718 1.906866 1.996720 1.871148 2.213420 2.136597 1.915742 2.194542 2.280574 1.836544 2.010244 1.889715 2.393326 2.356718 1.689389 2.122859 1.902160 2.132117 2.212969 2.464334 2.381628 2.007044 1.786687 2.374571 2.726641 2.488602 2.505096 2.671301 2.442462 2.961098 2.875534 2.773192 3.031033 2.670252 2.131748 2.571761 2.827340 2.259998 2.194078 3.131183 3.063477 3.149965 2.426461 2.406009 2.277426 2.695415 2.481316 2.448870 2.456766 2.536256 2.346490 2.792641 2.899998 2.649762 2.772376 3.041533 3.003397 2.993664 3.036269 2.887672 2.969199 2.999508 2.842673 2.912864 2.953013 2.961571 2.959897 3.014713 2.853814 2.866799 2.891472 2.896654 2.862150 2.691504 2.748037 2.630512 2.937472 3.142601 2.915361 2.838955 2.822117 2.850400 2.821034 2.703702 2.884963 2.799636 2.897037 2.716683 2.705893 2.871339 3.318560 2.928429 3.432008 2.928282 2.887624 3.036766 3.914300 4.150929 4.861461 5.318768 6.409091 16.531220 16.520818 16.521576 16.527380 16.557329 16.563175 34.761803 34.769288 57.409768 57.410061 57.408812 57.407429 57.408211 57.410647 57.405459 57.377926 57.403838 57.388467 57.403506 57.395959 57.394323 57.396851 57.395205 57.385388 57.398113 57.386827 80.066810 80.070169 80.066970 105.851939 105.838903 135.434626 561.711990 561.729885</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.021876644040D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9141.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T11:01:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="312">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="312">0.74383 1.22404 0.97403 1.01225 1.08283 0.92784 1.79422 1.79234 1.80076 0.22838 0.22852 0.22787 0.81056 0.78652 0.89361 0.80289 0.77772 0.94055 0.74383 1.22404 0.97403 1.01224 1.08292 0.92788 1.79985 1.78865 1.79882 0.22795 0.22881 0.22800 0.88214 0.73955 0.86911 0.91305 0.70641 0.90036 1.13099 0.86132 1.02628 0.91711 1.09672 1.40833 1.41076 0.34540 0.49900 0.50397 1.13277 0.85883 0.99109 0.93168 1.12605 1.21774 0.94099 0.34798 0.40483 0.25286 1.13275 0.85885 0.98812 0.93551 0.92636 1.11709 1.24754 0.23126 0.36740 0.40851 1.15912 0.83116 0.80743 0.73464 0.94463 0.97110 1.16887 0.04039 0.14492 0.36826 1.15951 0.83057 0.86122 0.74076 0.94635 1.09716 0.93870 -0.05549 0.24493 0.30590 1.15966 0.83050 0.89241 0.65543 0.95496 0.98519 0.96821 0.14548 0.23289 0.16378 1.17443 0.81404 0.76905 0.31152 0.83007 0.93152 0.79967 -0.09702 -0.15373 0.14055 1.17432 0.81423 0.73482 0.63482 0.88373 0.84499 0.91103 0.16798 0.08402 0.14115 1.17432 0.81423 0.73492 0.63458 0.94350 0.80296 0.89327 0.20458 0.05338 0.13299 1.17428 0.81396 0.74212 0.56596 0.92207 0.89547 0.82906 0.16504 0.21601 0.26778 1.17444 0.81379 0.75706 0.43045 0.92129 0.88489 0.75333 -0.10756 -0.12339 0.15624 1.17429 0.81406 0.74345 0.55382 0.91716 0.90353 0.82378 0.03968 0.14574 0.26117 1.17428 0.81390 0.74705 0.46834 0.89647 0.90176 0.83507 -0.11600 -0.19852 0.15586 1.17440 0.81390 0.75358 0.58594 0.93794 0.91565 0.75076 0.12421 0.15529 0.20642 1.17448 0.81408 0.73582 0.77297 0.86358 0.80205 0.91529 0.21594 0.13181 0.15965 1.17448 0.81408 0.73573 0.77250 0.93864 0.74966 0.89280 0.26961 0.09375 0.14499 1.17417 0.81428 0.72137 0.74724 0.93840 0.87802 0.92156 0.25463 0.17133 0.21422 1.17449 0.81389 0.77479 0.55811 0.92342 0.88445 0.74765 0.04655 0.23154 0.22490 1.17438 0.81398 0.76510 0.38152 0.86019 0.87878 0.83793 -0.06813 0.07286 0.11747 1.17434 0.81394 0.75823 0.39746 0.91248 0.81360 0.85307 -0.16565 0.06317 0.08942 1.17438 0.81406 0.75389 0.54838 0.92212 0.85826 0.83355 0.03663 0.15084 0.20471 1.17431 0.81406 0.75066 0.57377 0.91283 0.87329 0.85471 0.16835 0.18465 0.19483 1.17437 0.81412 0.75473 0.54667 0.92227 0.86696 0.83370 0.08065 0.18423 0.18826 1.17448 0.81402 0.77676 0.32245 0.68322 0.91454 0.90209 0.00554 0.00300 0.05362 0.51236 0.23398 0.51333 0.23381 0.51234 0.23275 0.51321 0.23492 0.51817 0.24388 0.51731 0.24430 0.51128 0.21492 0.51077 0.19278 0.51036 0.21891 0.51080 0.19525 0.51046 0.21996 0.51214 0.25508 0.50569 0.23510 0.50750 0.26002 0.51570 0.21606 0.51133 0.22758 0.50059 0.19745 0.50860 0.22798</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.048761 -0.047648 -0.199876 -0.204810 -0.213382 -0.170518 -0.069610 0.011492 0.479904 -0.391080 -0.388732 -0.591772 0.339458 -0.376682 0.321801 -0.418101 -0.585677 -0.586248 -0.835200 -0.379795 0.165918 0.289956 -0.296817 -0.501462 -0.365964 0.350280 0.253660 0.252854 0.254903 0.251868 0.237958 0.238390 0.273804 0.296451 0.270732 0.293958 0.269577 0.232774 0.259210 0.232477 0.268234 0.261090 0.301960 0.263426</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.64919870e+00 5.96076566e-01 -1.44305627e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1918 1.5151 -3.6679</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-185.3167 -178.2185 -167.0127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5615 10.6939 4.1800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4674 -1.3692 9.8366 -6.5615 10.6939 4.1800</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-235.2783 -4.4135 7.9199 -201.8556 30.8552 -38.2230 -81.5234 17.3287 -25.6899 -7.6262</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23009.5722 -4142.5887 -856.6920 271.0165 -26.3711 -223.2662 113.1968 25.7777 114.2730 -4794.0874 -3583.1559 -782.2558 -6.5108 33.3632 -82.4034</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2029.720506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.978E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.795E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.295314,-1.0179816,7.3132957,-4.8782877,7.9506476,3.1076963</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18Cl2F1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6491987 0.5960766 -1.4430563</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.83162258"
                        y3="-3.2051343"
                        z3="0.19567329">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010811 0.000012633 -0.000002009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005184 0.000004671 0.000006692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011792 0.000008073 -0.000000462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000050990 0.000013195 -0.000077462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058549 0.000040455 0.000021817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000941 0.000014161 -0.000071622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025490 -0.000056773 0.000120546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008766 0.000084774 -0.000043129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044160 -0.000018703 0.000062882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006876 -0.000023107 0.000040482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022715 0.000021445 0.000020449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002475 -0.000023746 0.000003066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017453 -0.000009141 -0.000011355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015602 0.000009065 -0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025074 0.000025019 -0.000038016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006521 -0.000006007 -0.000021448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005488 0.000007403 0.000001968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030077 -0.000042189 -0.000015432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000489 0.000005453 0.000011762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007155 0.000014461 0.000052202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006557 0.000046923 -0.000187011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000090295 -0.000160177 0.000155959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000046336 -0.000012585 0.000020040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000089900 0.000027867 -0.000004979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000059042 -0.000001560 0.000019352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000084373 -0.000002272 -0.000014679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012985 0.000004879 -0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005513 0.000000646 -0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008009 -0.000006455 -0.000013639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014770 0.000005904 0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003629 0.000011099 -0.000003207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009835 -0.000000010 -0.000025395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000107 0.000000070 0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013936 -0.000005010 0.000004441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003380 -0.000000549 -0.000003962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001317 0.000005769 -0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004994 0.000005437 0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004596 0.000000637 -0.000013967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007920 0.000007201 0.000013978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002166 -0.000012024 0.000005704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000018960 0.000000538 -0.000006869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000009373 0.000002765 -0.000005431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010569 0.000006117 -0.000003164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001055 -0.000006351 -0.000000207</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.99161626"
                        y3="4.09036477"
                        z3="0.32431614"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-7.60523644"
                        y3="1.05664427"
                        z3="-0.31833982"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.44537171"
                        y3="-1.79061306"
                        z3="2.28623705"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.66496066"
                        y3="-2.06349529"
                        z3="0.89108651"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.50664854"
                        y3="0.22701365"
                        z3="0.02434261"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99570856"
                        y3="0.51351583"
                        z3="-0.34270242"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.75552448"
                        y3="-1.45665159"
                        z3="1.24378802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1212093"
                        y3="0.06720142"
                        z3="-0.15703505"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.46447747"
                        y3="-0.82647562"
                        z3="-0.36215174"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.07132257"
                        y3="1.46008366"
                        z3="0.60617836"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57636909"
                        y3="-1.15093285"
                        z3="-0.67217847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19383816"
                        y3="-1.3357759"
                        z3="-0.86991074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20477152"
                        y3="1.11911882"
                        z3="0.17168579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.29301837"
                        y3="-0.27162769"
                        z3="-0.536266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.83173576"
                        y3="0.9379508"
                        z3="-0.01246391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.61999187"
                        y3="-1.87098399"
                        z3="0.75996638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.26128847"
                        y3="2.54300329"
                        z3="-0.47339299"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.6975125"
                        y3="-2.66957151"
                        z3="-1.40723339"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.15058605"
                        y3="-0.42301777"
                        z3="-0.70517741"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.3895087"
                        y3="0.48109922"
                        z3="-0.38174924"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.25866967"
                        y3="-0.35500418"
                        z3="0.40525865"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.0296822"
                        y3="1.51767059"
                        z3="-1.13811288"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.66091827"
                        y3="-0.14439186"
                        z3="0.45717977"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.41832705"
                        y3="1.70065605"
                        z3="-1.14497703"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.21219506"
                        y3="0.8609481"
                        z3="-0.33319517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.14995321"
                        y3="-1.32085325"
                        z3="-1.29766061"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.44669037"
                        y3="-0.36429025"
                        z3="-0.56408084"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43017105"
                        y3="1.84286404"
                        z3="1.41880235"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.05057109"
                        y3="1.22788011"
                        z3="1.06007583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.23763269"
                        y3="-1.98676244"
                        z3="-0.91945956"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.56165259"
                        y3="2.07424719"
                        z3="0.566392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.12989768"
                        y3="1.73925817"
                        z3="0.24146252"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.67834113"
                        y3="-2.39102765"
                        z3="0.98585348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.05029133"
                        y3="-1.43997667"
                        z3="1.67609821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.31082526"
                        y3="2.85556232"
                        z3="-0.92873979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.97772425"
                        y3="2.23600497"
                        z3="-1.24978264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.53716637"
                        y3="-3.36733608"
                        z3="-1.56198399"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.01476102"
                        y3="-3.14816768"
                        z3="-0.7103645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.17957109"
                        y3="-2.55365646"
                        z3="-2.37789374"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.50725918"
                        y3="-1.35355292"
                        z3="-1.17202931"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.38121311"
                        y3="2.18339296"
                        z3="-1.71466115"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.28059855"
                        y3="-0.77224936"
                        z3="1.10170506"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.88748887"
                        y3="2.48477013"
                        z3="-1.74596066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.11590319999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18Cl2FN3O2)]</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="6.83162"
                        y3="-3.20513"
                        z3="0.19567"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.99162"
                        y3="4.09037"
                        z3="0.32432"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-7.60524"
                        y3="1.05664"
                        z3="-0.31834"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.44537"
                        y3="-1.79061"
                        z3="2.28624"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.66496"
                        y3="-2.0635"
                        z3="0.89109"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.50665"
                        y3="0.22701"
                        z3="0.02434"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99571"
                        y3="0.51352"
                        z3="-0.3427"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.75552"
                        y3="-1.45665"
                        z3="1.24379"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.12121"
                        y3="0.0672"
                        z3="-0.15704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.46448"
                        y3="-0.82648"
                        z3="-0.36215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.07132"
                        y3="1.46008"
                        z3="0.60618"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57637"
                        y3="-1.15093"
                        z3="-0.67218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19384"
                        y3="-1.33578"
                        z3="-0.86991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20477"
                        y3="1.11912"
                        z3="0.17169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.29302"
                        y3="-0.27163"
                        z3="-0.53627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.83174"
                        y3="0.93795"
                        z3="-0.01246"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.61999"
                        y3="-1.87098"
                        z3="0.75997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.26129"
                        y3="2.5430"
                        z3="-0.47339"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.69751"
                        y3="-2.66957"
                        z3="-1.40723"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.15059"
                        y3="-0.42302"
                        z3="-0.70518"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.38951"
                        y3="0.4811"
                        z3="-0.38175"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.25867"
                        y3="-0.3550"
                        z3="0.40526"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.02968"
                        y3="1.51767"
                        z3="-1.13811"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.66092"
                        y3="-0.14439"
                        z3="0.45718"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.41833"
                        y3="1.70066"
                        z3="-1.14498"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.2122"
                        y3="0.86095"
                        z3="-0.3332"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.14995"
                        y3="-1.32085"
                        z3="-1.29766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.44669"
                        y3="-0.36429"
                        z3="-0.56408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43017"
                        y3="1.84286"
                        z3="1.4188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.05057"
                        y3="1.22788"
                        z3="1.06008"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.23763"
                        y3="-1.98676"
                        z3="-0.91946"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.56165"
                        y3="2.07425"
                        z3="0.56639"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1299"
                        y3="1.73926"
                        z3="0.24146"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.67834"
                        y3="-2.39103"
                        z3="0.98585"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.05029"
                        y3="-1.43998"
                        z3="1.6761"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.31083"
                        y3="2.85556"
                        z3="-0.92874"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.97772"
                        y3="2.23601"
                        z3="-1.24978"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.53717"
                        y3="-3.36734"
                        z3="-1.56198"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.01476"
                        y3="-3.14817"
                        z3="-0.71036"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.17957"
                        y3="-2.55366"
                        z3="-2.37789"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.50726"
                        y3="-1.35355"
                        z3="-1.17203"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.38121"
                        y3="2.18339"
                        z3="-1.71466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.2806"
                        y3="-0.77225"
                        z3="1.1017"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.88749"
                        y3="2.48477"
                        z3="-1.74596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C18H18Cl2FN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.11590319999976</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/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/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-31422.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=000255384-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">000255384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 35 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 34.9688527 18.9984033 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 3 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000158 0.000042 0.062037 0.018983</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">-4.817972e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2380.1454967677</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="6.831623"
                                 y3="-3.205134"
                                 z3="0.195673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.991616"
                                 y3="4.090365"
                                 z3="0.324316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.605236"
                                 y3="1.056644"
                                 z3="-0.31834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.445372"
                                 y3="-1.790613"
                                 z3="2.286237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.664961"
                                 y3="-2.063495"
                                 z3="0.891087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.506649"
                                 y3="0.227014"
                                 z3="0.024343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.995709"
                                 y3="0.513516"
                                 z3="-0.342702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.755524"
                                 y3="-1.456652"
                                 z3="1.243788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.121209"
                                 y3="0.067201"
                                 z3="-0.157035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.464477"
                                 y3="-0.826476"
                                 z3="-0.362152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.071323"
                                 y3="1.460084"
                                 z3="0.606178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.576369"
                                 y3="-1.150933"
                                 z3="-0.672178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.193838"
                                 y3="-1.335776"
                                 z3="-0.869911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.204772"
                                 y3="1.119119"
                                 z3="0.171686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.293018"
                                 y3="-0.271628"
                                 z3="-0.536266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.831736"
                                 y3="0.937951"
                                 z3="-0.012464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.619992"
                                 y3="-1.870984"
                                 z3="0.759966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.261288"
                                 y3="2.543003"
                                 z3="-0.473393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.697512"
                                 y3="-2.669572"
                                 z3="-1.407233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.150586"
                                 y3="-0.423018"
                                 z3="-0.705177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.389509"
                                 y3="0.481099"
                                 z3="-0.381749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.25867"
                                 y3="-0.355004"
                                 z3="0.405259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.029682"
                                 y3="1.517671"
                                 z3="-1.138113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.660918"
                                 y3="-0.144392"
                                 z3="0.45718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.418327"
                                 y3="1.700656"
                                 z3="-1.144977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.212195"
                                 y3="0.860948"
                                 z3="-0.333195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.149953"
                                 y3="-1.320853"
                                 z3="-1.297661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.44669"
                                 y3="-0.36429"
                                 z3="-0.564081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.430171"
                                 y3="1.842864"
                                 z3="1.418802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.050571"
                                 y3="1.22788"
                                 z3="1.060076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.237633"
                                 y3="-1.986762"
                                 z3="-0.91946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.561653"
                                 y3="2.074247"
                                 z3="0.566392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.129898"
                                 y3="1.739258"
                                 z3="0.241463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.678341"
                                 y3="-2.391028"
                                 z3="0.985853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.050291"
                                 y3="-1.439977"
                                 z3="1.676098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.310825"
                                 y3="2.855562"
                                 z3="-0.92874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.977724"
                                 y3="2.236005"
                                 z3="-1.249783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.537166"
                                 y3="-3.367336"
                                 z3="-1.561984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.014761"
                                 y3="-3.148168"
                                 z3="-0.710364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.179571"
                                 y3="-2.553656"
                                 z3="-2.377894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.507259"
                                 y3="-1.353553"
                                 z3="-1.172029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.381213"
                                 y3="2.183393"
                                 z3="-1.714661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.280599"
                                 y3="-0.772249"
                                 z3="1.101705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.887489"
                                 y3="2.48477"
                                 z3="-1.745961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.11590319999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.344826 0.000000 15.061536 13.945998 0.000000 11.556035 12.139430 4.987528 0.000000 9.590206 10.636143 5.966934 2.278326 0.000000 4.149036 4.149770 12.145101 9.451225 7.578236 0.000000 9.593748 8.777022 5.635812 4.268627 2.934471 6.519008 0.000000 10.781624 11.252625 4.855634 1.293878 1.296913 8.519700 3.081471 0.000000 4.959814 4.965560 10.773191 8.165427 6.254453 1.406372 5.139700 7.181496 0.000000 2.799691 4.992438 13.204751 10.302846 8.317968 1.475349 7.579600 9.380010 2.516274 0.000000 5.003142 2.800851 12.716629 10.195936 8.505696 1.475754 7.193004 9.318107 2.515067 2.514078 0.000000 4.804175 6.334676 10.424187 7.646323 5.545098 2.471813 4.876766 6.622481 1.430410 2.922765 3.830979 0.000000 6.034450 7.340835 9.135185 6.478336 4.303605 3.770507 3.724385 5.383170 2.488231 4.330769 5.003055 1.408779 0.000000 6.333047 4.815785 9.822438 7.560574 5.861814 2.473095 4.274973 6.580967 1.433334 3.833536 2.919273 2.450169 2.851915 0.000000 7.203787 7.227835 8.012129 5.720680 3.741359 4.279908 2.427383 4.578599 2.873549 5.204052 5.209242 2.450580 1.433599 2.467828 0.000000 7.294321 6.056030 8.443349 6.370004 4.695953 3.743230 2.878133 5.324964 2.453730 4.969685 4.316183 2.800429 2.456861 1.397126 1.423962 0.000000 1.888500 5.988788 13.588245 10.180742 8.288227 2.486417 8.056092 9.397130 3.292623 1.540886 3.379453 3.439935 4.746976 4.577173 5.710938 5.604834 0.000000 5.996222 1.887869 12.953021 10.982488 9.268606 2.486167 7.536571 10.012435 3.287798 3.377432 1.540868 4.570937 5.634386 3.433054 5.710500 4.733876 4.597078 0.000000 6.362661 8.759141 9.165479 6.392460 4.117746 4.994912 4.303338 5.322463 3.863577 5.216623 6.343351 2.525208 1.521206 4.372528 2.583086 3.870093 5.437399 6.990783 0.000000 8.501021 8.511259 6.633366 4.655587 2.744550 5.740997 1.312523 3.413585 4.334629 6.636227 6.631582 3.797518 2.521228 3.795458 1.461315 2.502337 7.077003 7.068460 2.992550 0.000000 10.880867 10.076251 4.255306 3.659737 2.935990 7.910675 1.394724 2.555624 6.527730 8.950039 8.574386 6.191896 4.954433 5.657680 3.761845 4.261924 9.381200 8.893601 5.261377 2.436146 0.000000 11.452588 11.173013 3.703492 2.373586 2.386395 8.792875 2.536684 1.473063 7.413302 9.764773 9.507033 6.965065 5.684876 6.633527 4.648794 5.268630 10.000599 9.989999 5.762473 3.301194 1.440101 0.000000 11.918549 10.449108 3.697183 4.779510 4.336458 8.711260 2.403758 3.820368 7.362175 9.810005 9.266831 7.139920 5.958125 6.383011 4.716942 5.023599 10.402014 9.370981 6.320743 3.498986 1.434012 2.437487 0.000000 12.864685 12.398886 2.413357 2.744639 3.584270 10.183551 3.808728 2.443625 8.806122 11.176357 10.852536 8.375051 7.082955 7.971640 6.037589 6.598984 11.416292 11.286392 7.090994 4.666026 2.500868 1.418927 2.822826 0.000000 13.263687 11.749737 2.425005 4.990875 5.088754 10.101687 3.710426 4.294148 8.750307 11.199760 10.637536 8.501192 7.281230 7.757798 6.072882 6.397468 11.757122 10.733813 7.521380 4.787173 2.487155 2.823787 1.400666 2.455598 0.000000 13.673109 12.640983 1.406798 4.124786 4.757531 10.743525 4.230786 3.727382 9.368751 11.798004 11.338393 9.022274 7.743577 8.436047 6.606191 7.051650 12.192584 11.596973 7.833402 5.235153 2.848543 2.416633 2.417135 1.392590 1.412206 0.000000 2.934037 5.711435 13.011780 10.253549 8.149541 2.134813 7.438907 9.262015 2.709894 1.103862 3.371112 2.653947 3.979201 4.097137 5.026969 5.039933 2.181149 3.952366 4.653523 6.391708 8.775439 9.610150 9.609806 11.015374 10.992787 11.609860 0.000000 2.965770 4.565117 14.125724 11.348820 9.382270 2.111787 8.490798 10.418580 3.377972 1.104144 2.566998 3.950934 5.350680 4.553649 6.154432 5.790321 2.169483 3.140980 6.251262 7.598813 9.874145 10.749160 10.659534 12.152592 12.057366 12.720137 1.770503 0.000000 5.722351 2.947418 12.185517 9.629635 8.116589 2.135728 6.794262 8.827403 2.711019 3.371493 1.103610 4.095314 5.080926 2.651699 5.040774 3.976949 3.955048 2.182052 6.502407 6.386733 8.139028 9.019637 8.843793 10.329762 10.177726 10.830217 4.231591 3.587437 0.000000 4.583541 2.956119 13.726267 10.989977 9.317843 2.111438 8.198825 10.168577 3.377824 2.566441 1.104024 4.552970 5.821086 3.948574 6.160053 5.335789 3.142996 2.168881 7.066328 7.595936 9.578708 10.450586 10.321217 11.807014 11.688516 12.347116 3.586931 2.308636 1.769911 0.000000 3.955340 6.786964 11.277920 8.327276 6.174511 2.720656 5.828543 7.339271 2.193994 2.572098 4.191746 1.094088 2.145539 3.450203 3.429181 3.894217 2.917107 4.981258 2.675139 4.663441 7.092142 7.785376 8.071104 9.190956 9.411352 9.886982 2.059961 3.613413 4.642806 4.707983 0.000000 6.800143 3.985973 10.255920 8.184950 6.674116 2.736621 4.902232 7.268620 2.205603 4.207467 2.584032 3.454860 3.944888 1.093356 3.444661 2.149152 4.995574 2.930685 5.465715 4.651230 6.233251 7.241825 6.830872 8.517333 8.169972 8.902907 4.658400 4.724187 2.066761 3.623894 4.376814 0.000000 8.328399 6.316194 7.785348 6.129779 4.763841 4.635728 2.522280 5.129815 3.450002 5.950216 4.962725 3.895275 3.438452 2.166689 2.162206 1.095056 6.591193 5.242918 4.741114 2.685369 3.789140 4.865418 4.387988 6.093293 5.718960 6.428359 6.077346 6.706391 4.459732 5.998834 4.988886 2.476132 0.000000 2.433881 6.646110 12.824727 9.235455 7.351214 2.794302 7.398944 8.489386 3.126299 2.209740 3.889685 2.950456 4.086463 4.370646 5.102917 5.184121 1.099171 5.178213 4.653112 6.380363 8.672350 9.184370 9.778488 10.593731 11.100677 11.441985 2.565566 3.104355 4.263200 3.871049 2.422661 4.959334 6.188838 0.000000 2.432677 5.693456 14.024419 10.519228 8.772721 2.808912 8.522312 9.815354 3.769812 2.207719 3.242447 4.203104 5.484356 4.858008 6.277403 5.978219 1.100101 4.594232 6.298498 7.652275 9.850639 10.443509 10.875354 11.845536 12.220934 12.637250 3.109347 2.516473 3.669882 2.738055 3.866127 5.074624 6.871446 1.806428 0.000000 6.659637 2.433094 12.066532 10.420845 8.727570 2.802852 6.752851 9.401120 3.128206 3.899915 2.209455 4.373347 5.223637 2.943065 5.106479 4.076868 5.187088 1.099279 6.619070 6.373859 8.076659 9.247893 8.449725 10.505054 9.799845 10.726934 4.275825 3.881023 2.559444 3.103458 4.959832 2.430118 4.482818 5.597092 5.316256 0.000000 5.694250 2.432413 13.665844 11.719984 9.887620 2.797053 8.207643 10.704659 3.749332 3.229567 2.206401 4.834686 5.982264 4.183680 6.254056 5.449504 4.586330 1.100141 7.209030 7.627569 9.569652 10.688136 10.033775 12.001583 11.409100 12.301424 3.652223 2.729771 3.109795 2.521323 5.044698 3.872234 6.055381 5.300556 4.698818 1.807062 0.000000 5.580945 8.889182 10.232388 7.285988 5.037403 4.924796 5.387844 6.287737 4.034739 4.829010 6.363582 2.604638 2.173494 4.855882 3.490474 4.629702 4.929502 7.070094 1.102652 4.077639 6.362038 6.821723 7.418407 8.141057 8.616108 8.912963 4.160552 5.841021 6.663389 6.954282 2.282632 5.932148 5.595545 4.160725 5.879471 6.842415 7.156358 0.000000 6.906310 9.462742 8.686164 5.518413 3.280963 5.689885 4.179385 4.546784 4.525382 5.961003 6.988385 3.271752 2.184246 4.890202 2.898193 4.230838 5.961838 7.764166 1.105447 2.952383 4.966738 5.201648 6.170301 6.501147 7.273136 7.390768 5.509834 7.037167 7.014354 7.685864 3.459863 5.961680 4.981349 5.047338 6.737802 7.402915 8.074043 1.783751 0.000000 7.162225 9.231729 8.824922 6.612598 4.360947 5.676836 4.275675 5.459393 4.522647 5.914102 6.996001 3.259101 2.187689 4.908266 2.934641 4.267540 6.317467 7.444925 1.106292 3.017767 5.092412 5.681373 5.985864 6.924847 7.138327 7.529607 5.233680 6.881862 7.198048 7.783848 3.435133 5.980018 5.029176 5.619624 7.220837 6.958947 7.604740 1.780688 1.780973 0.000000 8.650775 9.386608 6.612349 4.558852 2.469967 6.332187 2.100551 3.301741 4.946865 7.038381 7.372673 4.119093 2.717999 4.658203 2.194483 3.473684 7.402570 7.841203 2.578419 1.100483 2.744696 3.324936 3.822001 4.622691 4.962396 5.267265 6.658478 8.038255 7.223750 8.292580 4.793615 5.597139 3.774086 6.632832 8.076872 7.185119 8.301563 3.670955 2.379355 2.395778 0.000000 11.704171 9.779770 4.589297 5.738671 5.033786 8.310832 2.567174 4.705577 7.013270 9.441124 8.795160 6.906322 5.833459 5.991178 4.573370 4.711427 10.177595 8.738586 6.346793 3.576050 2.162066 3.421615 1.093666 3.915678 2.169656 3.416397 9.232249 10.217739 8.423317 9.877789 7.863311 6.366535 4.043708 9.652695 10.657360 7.761245 9.370623 7.417840 6.384916 5.963111 4.039324 0.000000 13.366757 13.223336 2.667591 2.410029 3.845064 10.886871 4.701041 2.620038 9.522767 11.836073 11.579939 9.040793 7.750616 8.743210 6.793086 7.399423 11.956089 12.111440 7.654321 5.450121 3.482803 2.178836 3.914990 1.092530 3.450558 2.175075 11.692538 12.842319 11.029957 12.492398 9.805962 9.304543 6.938455 11.078458 12.362307 11.378136 12.839220 8.657203 6.941852 7.550816 5.319075 5.007412 0.000000 14.068431 12.164585 2.651094 6.051217 6.166476 10.782836 4.582677 5.386899 9.461816 11.905730 11.255137 9.274063 8.093777 8.427755 6.874573 7.109546 12.556846 11.221321 8.369242 5.654796 3.480758 3.917284 2.180873 3.437682 1.093677 2.176727 11.683701 12.714006 10.811192 12.327647 10.195369 8.769464 6.380798 11.952948 13.024005 10.237722 11.878188 9.455501 8.203133 7.911656 5.852225 2.524525 4.344181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18Cl2FN3O2</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="6.188237"
                                 y3="-3.210518"
                                 z3="-0.026551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.369211"
                                 y3="4.062944"
                                 z3="0.583706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-8.239158"
                                 y3="1.110986"
                                 z3="-0.183807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.073872"
                                 y3="-1.90835"
                                 z3="2.212023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.301429"
                                 y3="-2.093672"
                                 z3="0.79256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.871973"
                                 y3="0.231148"
                                 z3="0.039452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.631364"
                                 y3="0.556929"
                                 z3="-0.273482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.38847"
                                 y3="-1.508557"
                                 z3="1.190011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.485179"
                                 y3="0.086931"
                                 z3="-0.144627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.824864"
                                 y3="-0.797119"
                                 z3="-0.420242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.443063"
                                 y3="1.422108"
                                 z3="0.697723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.934307"
                                 y3="-1.093538"
                                 z3="-0.735478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.550268"
                                 y3="-1.261668"
                                 z3="-0.93753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.573377"
                                 y3="1.117311"
                                 z3="0.257096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.345858"
                                 y3="-0.219445"
                                 z3="-0.530177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.198913"
                                 y3="0.951936"
                                 z3="0.068787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.983243"
                                 y3="-1.913212"
                                 z3="0.630274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.630484"
                                 y3="2.572901"
                                 z3="-0.309661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.047474"
                                 y3="-2.556218"
                                 z3="-1.558339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.790728"
                                 y3="-0.355931"
                                 z3="-0.700956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.025432"
                                 y3="0.530539"
                                 z3="-0.307156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.892856"
                                 y3="-0.353161"
                                 z3="0.428059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.666601"
                                 y3="1.615955"
                                 z3="-0.99065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.294226"
                                 y3="-0.142977"
                                 z3="0.501106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.054748"
                                 y3="1.802385"
                                 z3="-0.978142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.846762"
                                 y3="0.913283"
                                 z3="-0.218843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.504156"
                                 y3="-1.228434"
                                 z3="-1.384413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.807308"
                                 y3="-0.325106"
                                 z3="-0.596712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.807169"
                                 y3="1.752441"
                                 z3="1.537052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.423984"
                                 y3="1.158303"
                                 z3="1.13024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.591961"
                                 y3="-1.913001"
                                 z3="-1.040439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.934941"
                                 y3="2.043681"
                                 z3="0.711557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.499377"
                                 y3="1.736615"
                                 z3="0.378336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.041323"
                                 y3="-2.444626"
                                 z3="0.826647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.419448"
                                 y3="-1.544146"
                                 z3="1.570347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.678565"
                                 y3="2.916913"
                                 z3="-0.738518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.342059"
                                 y3="2.315632"
                                 z3="-1.108275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.884375"
                                 y3="-3.244403"
                                 z3="-1.762883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.662533"
                                 y3="-3.077661"
                                 z3="-0.890507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.47513"
                                 y3="-2.375752"
                                 z3="-2.516567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.152386"
                                 y3="-1.253039"
                                 z3="-1.2258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.019256"
                                 y3="2.316402"
                                 z3="-1.525836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.912328"
                                 y3="-0.810161"
                                 z3="1.106447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.524812"
                                 y3="2.625298"
                                 z3="-1.524022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.11590319999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2FN3O2/c1-13-10-16(23(8-6-19)9-7-20)4-2-14(13)12-22-17-5-3-15(21)11-18(17)24(25)26/h2-5,10-12H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,25,14,23,17,18,10,11,12,24,20,13,15,26,9,21,22,1,2,3,7,6,8,4,5/E:(6,7)(8,9)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,25.1,26.1/rA:44ClClFO1O1NN2NC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s6;s9;s12;s9;s13;s14s15;s1s10;s2s11;s13;s7s15;s7;s8s21;s21;s22;s23;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2747280 0.0571182 0.0496334</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= 20100 NPrTT= 101174 LenC2= 15037 LenP2D= 45506.</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= 312 RedAO= T EigKep= 3.63D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 282 282 282 282 283 MxSgAt= 44 MxSgA2= 44.</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">-2029.24964685034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.35797530649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108328456144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2023.76110466314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.596870643346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.40827360054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.647168937397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.09382924634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.314444354196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.69259405590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.598764809560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.70846230990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015868253996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.71629046665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007828156757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.71922550255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002935035899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72022718547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001001682913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72039413546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166949992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72044842891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054293456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047676696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028338045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72049474696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017979997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72046306769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031679262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72046923516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006167465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72046143836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007796798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72046933694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007898579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047008650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000749558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047009637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047009760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047009780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047009772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2029.72047009785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</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">-2029.72047010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.021876919622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.535926660873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.104183774385e+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=      314926 IEndB=      314926 NGot=   402653184 MDV=   402452555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402452555 LenY=   402354770</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652428 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= 630000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 1.67D+03 2.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 8.21D+02 7.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 2.07D+00 1.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 2.09D-03 3.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 3.95D-07 3.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 3.80D-11 9.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.20D-14 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 652 with 135 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 308.50 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">513.181 -14.831 251.101 -3.708 -4.503 161.212</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">911.080 -38.939 489.963 -41.277 -21.410 323.333</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">PT7042.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T11:31:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-100.70488 -100.70476 -24.28402 -18.79680 -18.79625 -14.20857 -14.06245 -14.01717 -10.00480 -9.98174 -9.98126 -9.97877 -9.97680 -9.97652 -9.97292 -9.97267 -9.96639 -9.94095 -9.94080 -9.94004 -9.93508 -9.92262 -9.92235 -9.92209 -9.92066 -9.90662 -9.18347 -9.18335 -7.00925 -7.00912 -6.99565 -6.99552 -6.99537 -6.99525 -1.11290 -1.10487 -0.94842 -0.90744 -0.87809 -0.81510 -0.79841 -0.79422 -0.78318 -0.74682 -0.73072 -0.72046 -0.71012 -0.69824 -0.66620 -0.65136 -0.63955 -0.61254 -0.60096 -0.58558 -0.57092 -0.56150 -0.54094 -0.52251 -0.50464 -0.50347 -0.48639 -0.47839 -0.46841 -0.46058 -0.45762 -0.45015 -0.44694 -0.44587 -0.43110 -0.42911 -0.41661 -0.41153 -0.40348 -0.40116 -0.39452 -0.39160 -0.38987 -0.38427 -0.37873 -0.37140 -0.37002 -0.36718 -0.36026 -0.35294 -0.34917 -0.34410 -0.33113 -0.32611 -0.32077 -0.31542 -0.27997 -0.27336 -0.27169 -0.26937 -0.26927 -0.26595 -0.26519 -0.26047 -0.25003 -0.24032 -0.23258 -0.20505 -0.19501</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.13396 -0.09856 -0.05981 -0.05601 -0.04966 -0.04579 -0.03777 -0.00302 0.03195 0.05010 0.05288 0.06800 0.06981 0.07332 0.07738 0.08078 0.08894 0.09588 0.10108 0.10161 0.10663 0.11140 0.11993 0.12630 0.13377 0.13766 0.13887 0.14234 0.14781 0.15167 0.15390 0.15721 0.15987 0.17073 0.17989 0.18190 0.18509 0.19700 0.20038 0.20657 0.21042 0.21921 0.22745 0.23224 0.24070 0.24225 0.24436 0.24779 0.25142 0.26041 0.26957 0.27376 0.27941 0.28459 0.28760 0.29618 0.30403 0.30759 0.31245 0.31619 0.32000 0.33278 0.33588 0.34031 0.34475 0.35003 0.35619 0.35857 0.36158 0.36322 0.36875 0.37174 0.37526 0.37751 0.38117 0.38970 0.39600 0.39619 0.40117 0.40222 0.40985 0.41761 0.42410 0.43580 0.44795 0.45596 0.46057 0.46528 0.47799 0.48040 0.48803 0.49238 0.50349 0.50686 0.51629 0.52500 0.54258 0.55716 0.56483 0.57943 0.58078 0.59082 0.60841 0.61035 0.61120 0.61705 0.62753 0.64215 0.64436 0.65315 0.66960 0.68640 0.68763 0.69430 0.69921 0.70960 0.71968 0.72170 0.72719 0.74924 0.75081 0.77405 0.80273 0.80780 0.81597 0.85107 0.85485 0.86605 0.86944 0.87767 0.88770 0.89297 0.90335 0.91016 0.92131 0.94216 0.94598 0.95383 0.95652 0.97300 0.98318 0.98451 1.00337 1.00444 1.02885 1.03786 1.05375 1.06609 1.07387 1.07951 1.09253 1.09758 1.10810 1.11616 1.12208 1.13323 1.15668 1.15921 1.17049 1.20464 1.21999 1.24836 1.26790 1.29259 1.33052 1.36883 1.38926 1.42999 1.44233 1.46688 1.51118 1.52459 1.55842 1.74207 1.92908 5.88764 5.88900 5.89015 5.89335 5.90755 5.90836 8.64420 8.65849 22.24055 22.31820 22.45978 22.47063 22.49268 22.53344 22.54912 22.55903 22.57576 22.59665 22.60112 22.62264 22.62605 22.64055 22.67923 22.73552 22.74666 22.79515 31.33810 31.52027 31.55201 41.45561 41.55010 52.98173 217.51792 217.53422</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl F O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.048758 -0.047654 -0.199875 -0.204825 -0.213406 -0.170621 -0.069698 0.011502 0.479960 -0.390814 -0.388800 -0.591805 0.339562 -0.376702 0.321800 -0.418209 -0.585685 -0.586259 -0.835233 -0.379656 0.165994 0.289992 -0.296853 -0.501492 -0.365965 0.350287 0.253597 0.252801 0.254930 0.251885 0.237930 0.238400 0.273839 0.296450 0.270720 0.293964 0.269584 0.232775 0.259205 0.232480 0.268179 0.261095 0.301959 0.263423</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl F O O N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.048758 -0.047654 -0.199875 -0.204825 -0.213406 -0.170621 -0.069698 0.011502 0.479960 0.115583 0.118015 -0.353875 0.339562 -0.138302 0.321800 -0.144370 -0.018515 -0.022712 -0.110773 -0.111477 0.165994 0.289992 -0.035758 -0.199534 -0.102542 0.350287</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.64367074e+00 6.85184883e-01 -1.40968864e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.13181171e+02 -1.48312536e+01 2.51100557e+02 -3.70846213e+00 -4.50304647e+00 1.61211564e+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">-4.5132 -1.9263 0.0012 0.0016 0.0023 2.7132 13.8485 17.7111 23.7422</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">13.7409 17.7038 23.7334 28.8837 41.0868 44.4104 47.1891 59.4431 89.9808 95.3248 119.0500 126.7513 144.7296 164.4636 166.3129 191.6322 201.8430 206.9771 215.4219 220.4014 242.5989 244.1091 261.8702 303.6700 333.5701 362.4035 376.7545 387.9043 400.9670 409.2882 433.8428 454.3795 471.3322 496.5206 521.3175 540.4594 553.5724 564.6180 591.7999 600.3161 654.6472 668.3320 675.5139 701.1628 706.5836 729.8833 733.2891 742.9366 774.8710 783.6863 791.0422 813.9605 825.2787 829.6241 859.7838 884.8351 886.4928 909.9230 950.2992 962.0076 962.6593 986.6388 1000.4665 1009.4217 1035.2965 1037.0417 1045.6209 1051.5631 1053.5257 1104.5286 1120.4759 1127.8550 1167.8148 1172.7522 1187.1876 1206.1592 1212.3109 1219.3512 1245.9549 1257.1883 1258.0260 1270.7764 1286.8898 1293.6183 1303.8152 1343.1433 1348.7013 1351.9745 1355.2596 1363.6128 1386.4350 1398.8363 1404.7323 1421.0084 1445.1234 1458.8203 1461.1853 1471.2409 1473.7854 1486.3468 1490.3087 1506.6371 1519.1340 1557.2916 1560.4566 1605.3241 1617.9608 1644.4410 2980.9562 3019.4837 3024.3672 3060.6431 3062.8653 3064.2779 3068.0362 3075.4639 3080.5811 3089.2101 3144.6877 3147.3003 3148.1291 3151.1500 3161.6186 3167.6843 3183.0988 3191.7795</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">11.1128 9.3852 12.1046 11.8077 7.9601 8.9124 4.7857 10.3306 3.4798 5.5522 2.7541 3.3944 5.6379 1.1155 8.0361 4.6912 3.4175 5.7439 4.8467 5.3194 4.0488 6.2069 3.7599 5.6557 4.6596 6.7493 3.7089 5.9241 4.3885 4.4390 5.9277 4.1603 3.7053 4.0947 5.4625 3.8230 4.3168 4.2674 3.8564 4.1766 7.7297 7.2319 6.3224 5.2719 4.7474 5.1907 5.6547 3.8790 3.8915 1.1549 1.2618 1.9589 1.4254 2.5814 1.4877 1.5161 4.8661 6.3644 1.3412 1.5060 2.1884 1.3880 1.4338 1.5458 3.8930 3.8301 1.5690 1.6058 2.4930 2.5025 1.4729 1.4096 2.2612 1.5739 4.3376 3.2848 2.3269 2.1581 1.5534 1.1759 1.1650 1.4218 1.6959 1.1833 1.4919 4.6791 6.6947 1.3180 1.3889 3.0649 1.8004 1.5164 2.1299 3.5350 2.5790 1.0969 1.1127 2.3135 1.0892 1.1537 1.2942 1.1553 2.7166 7.0907 7.9798 6.8356 6.8346 8.0385 1.0378 1.0601 1.0608 1.0974 1.0571 1.0573 1.0893 1.1037 1.1041 1.0985 1.0887 1.1101 1.1101 1.0919 1.0885 1.0956 1.0977 1.0928</array>
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         </module>
      </module>
   </module>
</module>
