<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.0592"
                        y3="1.9748"
                        z3="-0.4740"/>
                  <atom elementType="F" id="a2" x3="1.7349" y3="3.0024" z3="1.6314"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.9122"
                        y3="-2.8150"
                        z3="0.6912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.1099"
                        y3="-2.8103"
                        z3="0.3834"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.4448"
                        y3="-2.1178"
                        z3="-0.5756"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.0500"
                        y3="-0.0078"
                        z3="0.0664"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.7143"
                        y3="-0.2827"
                        z3="0.1499"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.8027"
                        y3="2.0279"
                        z3="0.4922"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.9879"
                        y3="1.0220"
                        z3="-0.4392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9784"
                        y3="-0.2295"
                        z3="-0.4370"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.1582"
                        y3="-0.0730"
                        z3="-1.3688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.0641"
                        y3="-1.2824"
                        z3="-0.4878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.8192"
                        y3="0.6005"
                        z3="0.8100"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6092"
                        y3="-0.5650"
                        z3="-0.9740"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4432"
                        y3="0.1627"
                        z3="1.3391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3643"
                        y3="-0.5720"
                        z3="0.1356"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7849"
                        y3="2.4552"
                        z3="-0.7591"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6257"
                        y3="3.4603"
                        z3="0.3306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8667"
                        y3="3.4511"
                        z3="-0.5128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.3949"
                        y3="0.3940"
                        z3="-0.1478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.9708"
                        y3="0.0664"
                        z3="-0.1551"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.9885"
                        y3="-1.8825"
                        z3="0.4169"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.3308"
                        y3="-1.2678"
                        z3="0.1329"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.3586"
                        y3="-2.2349"
                        z3="0.4167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.3128"
                        y3="0.6310"
                        z3="-0.4292"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.7646"
                        y3="-1.6613"
                        z3="0.1371"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.7609"
                        y3="-0.6035"
                        z3="-0.1698"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.2049"
                        y3="-0.8428"
                        z3="-0.2033"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.9210"
                        y3="0.6577"
                        z3="-1.1295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.9933"
                        y3="-0.2100"
                        z3="-2.4308"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.8479"
                        y3="-2.2320"
                        z3="-0.9625"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.7588"
                        y3="-1.3534"
                        z3="0.3406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5963"
                        y3="0.4125"
                        z3="1.5579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5370"
                        y3="-1.6147"
                        z3="-1.2788"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.3597"
                        y3="0.0752"
                        z3="-1.8271"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.9221"
                        y3="0.9619"
                        z3="1.8786"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.5608"
                        y3="-0.6858"
                        z3="2.0243"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6847"
                        y3="2.3000"
                        z3="0.0617"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.0697"
                        y3="2.2293"
                        z3="-0.1866"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2786"
                        y3="2.5958"
                        z3="-1.7091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.9229"
                        y3="4.2733"
                        z3="0.2489"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7738"
                        y3="3.2490"
                        z3="0.0421"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.9837"
                        y3="4.2516"
                        z3="-1.2356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.6313"
                        y3="-3.2628"
                        z3="0.6391"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.0355"
                        y3="1.3803"
                        z3="-0.7249"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4047"
                        y3="-2.3174"
                        z3="-0.6099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.67140639999974</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/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/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-4716.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=000073011.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000073011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 18.9984033 18.9984033 15.9949146 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 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="46">3 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">20 18 22 26 28 46 28 14 15 16 13 38 39 17 21 25 11 12 13 14 12 29 30 31 32 15 33 34 35 36 37 20 22 18 19 40 19 41 42 43 21 23 24 24 26 44 27 45 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7455 1.3834 1.3409 1.2248 1.3497 0.981 1.2183 1.4641 1.4642 1.3807 1.4624 1.0185 1.0191 1.4824 1.4242 1.3814 1.5115 1.5132 1.5064 1.5085 1.4992 1.0831 1.0834 1.0834 1.0835 1.5379 1.0948 1.0954 1.0954 1.0961 1.0969 1.3976 1.392 1.491 1.4909 1.0856 1.5005 1.0778 1.0824 1.0849 1.4045 1.4116 1.3924 1.4004 1.4868 1.0865 1.3387 1.0822 1.4852 1.4641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">28 14 14 15 13 13 38 17 17 21 11 11 12 12 13 10 10 12 12 29 10 10 11 11 31 8 8 8 10 10 15 7 7 7 10 10 34 7 7 7 13 13 36 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 42 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 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 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">46 15 16 16 38 39 39 21 25 25 13 14 13 14 14 29 30 29 30 30 31 32 31 32 32 10 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 20 22 22 18 19 40 40 40 17 19 41 41 41 42 43 42 43 43 16 21 21 20 23 23 16 24 24 24 26 26 23 44 44 27 45 45 23 27 27 26 28 28 6 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">112.0705 112.1994 123.3165 123.9789 110.0503 110.2269 106.77 126.4369 113.9874 119.5756 122.395 120.7993 119.1421 118.98 108.7413 118.9061 118.1893 117.297 117.6752 114.1472 118.7755 118.6824 117.5223 117.5109 113.9232 111.0439 110.0311 108.909 102.8565 113.3204 110.5598 103.8055 110.9812 110.2382 111.8383 110.7316 109.1677 104.6307 112.6378 108.9898 112.7783 109.8277 107.9101 122.3759 117.3303 120.2938 120.5732 120.7165 112.2039 120.1622 113.3562 117.1086 117.4659 111.8667 121.5163 120.0884 124.6149 117.457 113.9603 117.3331 112.8895 113.5721 125.4762 120.9517 122.6135 119.5211 117.8654 120.668 119.3713 119.9606 121.1335 119.779 119.0875 119.795 118.8316 121.3734 125.6936 116.265 117.8984 121.3808 121.3725 117.2468 118.1839 118.4528 123.3633 125.8186 109.634 124.5474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">46 46 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 38 38 38 39 39 39 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 29 29 30 30 8 8 8 10 10 10 33 33 33 7 7 22 22 7 7 20 20 9 9 40 40 9 9 40 40 2 2 41 41 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 45 45 4 4 23 23 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">28 28 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">6 27 10 34 35 10 34 35 13 36 37 13 36 37 20 22 20 22 10 15 33 10 15 33 18 19 40 18 19 40 20 23 20 23 27 45 27 45 29 30 29 30 31 32 31 32 8 15 33 8 15 33 8 15 33 7 34 35 7 34 35 7 34 35 31 32 31 32 7 36 37 7 36 37 7 36 37 1 21 1 21 3 24 3 24 2 41 2 41 42 43 42 43 42 43 42 43 9 23 9 23 24 26 24 26 23 44 23 44 22 44 22 44 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">0.01 -180.0 1.6082 -118.6892 120.235 173.7364 53.439 -67.6368 -18.0978 -140.9457 99.3262 169.8353 46.9874 -72.7408 98.7576 -81.2002 -90.0384 90.0037 61.5753 174.781 -63.8861 -55.9286 57.2772 178.6101 84.0476 155.6378 -66.5804 -95.9205 -24.3303 113.4515 0.0297 -179.968 179.9963 -0.0015 179.9752 -4.4828 0.0047 175.5467 -0.3924 145.3102 -145.5991 0.1034 -140.4275 5.4468 -3.598 142.2762 -57.9153 -175.5775 65.0392 -128.2846 114.0532 -5.3301 90.9144 -26.7477 -146.131 165.6551 -74.6295 47.3684 -124.6359 -4.9205 117.0774 16.2384 135.9538 -102.0483 141.4993 -0.4003 -0.7306 -142.6302 -91.7824 30.9742 151.3696 26.5927 149.3494 -90.2553 147.8766 -89.3667 31.0286 0.052 -179.9554 -179.9914 0.0012 -0.112 179.9672 179.9292 0.0084 2.7501 -140.8326 151.0672 7.4846 -10.3292 142.7032 -147.6685 5.3639 -10.4709 -145.6102 131.3713 -3.7679 -0.0178 179.9801 179.9906 -0.0116 -179.9893 0.0129 0.0128 -179.985 -179.929 0.0537 -0.0072 179.9756 -0.0036 -179.9859 179.9942 0.0119 179.9775 -0.0259 -0.0204 179.9762 -0.0186 179.9567 -175.4949 4.4804 -179.9752 0.0508 0.0282 -179.9457 -149.9897 30.0005 29.9842 -150.0256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 21736 NPrTT= 111326 LenC2= 17714 LenP2D= 54235.</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= 324 RedAO= T EigKep= 1.86D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 15 out of a maximum of 276</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="132">0.00341 0.00512 0.00754 0.00772 0.00878 0.01002 0.01092 0.01246 0.01385 0.01572 0.01667 0.01846 0.01883 0.01998 0.02015 0.02104 0.02125 0.02135 0.02186 0.02211 0.02224 0.02354 0.02360 0.02495 0.02668 0.03007 0.03014 0.03085 0.03167 0.03278 0.03511 0.03642 0.03777 0.04080 0.04219 0.04228 0.04434 0.04667 0.04988 0.05325 0.05596 0.05962 0.06029 0.06420 0.07656 0.08133 0.08261 0.09312 0.10087 0.10506 0.10660 0.10685 0.11179 0.12141 0.12982 0.14640 0.15754 0.15833 0.15977 0.16006 0.16067 0.16071 0.16613 0.17114 0.17467 0.19688 0.20137 0.21508 0.22533 0.22900 0.23338 0.23917 0.24622 0.24810 0.24889 0.24951 0.25002 0.25066 0.25286 0.26066 0.26626 0.27181 0.27467 0.27648 0.28957 0.29507 0.29761 0.30274 0.31162 0.32390 0.32815 0.33087 0.33469 0.33954 0.34065 0.34149 0.34282 0.34464 0.34860 0.35133 0.35227 0.35358 0.35412 0.35572 0.35583 0.35584 0.35622 0.35713 0.35820 0.36289 0.36403 0.37348 0.38491 0.40470 0.40951 0.42996 0.44446 0.44599 0.44820 0.46039 0.46318 0.47197 0.47767 0.51154 0.52925 0.53494 0.55421 0.55938 0.56484 0.80505 0.89747 0.95161</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.02744185D-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">0.00143618 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000025 0.006223 0.001436</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">-4.405445e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">20 18 22 26 28 46 28 14 15 16 13 38 39 17 21 25 11 12 13 14 12 29 30 31 32 15 33 34 35 36 37 20 22 18 19 40 19 41 42 43 21 23 24 24 26 44 27 45 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8382 1.4306 1.4125 1.2719 1.3892 0.9971 1.2644 1.4962 1.4946 1.3922 1.476 1.0259 1.0268 1.4643 1.4284 1.3781 1.5237 1.5343 1.5493 1.5341 1.5415 1.0957 1.0946 1.0945 1.0952 1.5432 1.1054 1.1028 1.1093 1.1002 1.1087 1.432 1.4351 1.5298 1.5477 1.0924 1.5153 1.0936 1.0946 1.0929 1.4255 1.4327 1.3837 1.4155 1.5006 1.0944 1.389 1.0935 1.4727 1.4851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">28 14 14 15 13 13 38 17 17 21 11 11 12 12 13 10 10 12 12 29 10 10 11 11 31 8 8 8 10 10 15 7 7 7 10 10 34 7 7 7 13 13 36 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 42 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 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 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">46 15 16 16 38 39 39 21 25 25 13 14 13 14 14 29 30 29 30 30 31 32 31 32 32 10 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 20 22 22 18 19 40 40 40 17 19 41 41 41 42 43 42 43 43 16 21 21 20 23 23 16 24 24 24 26 26 23 44 44 27 45 45 23 27 27 26 28 28 6 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">107.8861 110.9429 123.8981 124.3176 113.6902 112.9869 111.8261 123.4292 116.7075 119.5465 122.1319 122.1436 119.9985 120.5655 106.184 118.3702 118.5628 117.8743 117.8877 113.8906 118.3934 118.2415 118.0036 117.8366 114.2804 115.611 109.7576 108.7514 100.9657 110.6444 110.9209 103.2873 112.5494 109.2137 111.8304 111.9115 108.0385 103.0624 112.3432 109.8807 111.6532 110.7987 109.0107 123.3776 122.2876 114.3116 120.0501 118.7559 114.8743 115.6757 117.2491 117.3871 116.4092 111.1173 119.6933 123.0221 117.3213 118.2097 115.6985 119.4903 115.1507 115.7946 120.2916 123.3215 124.7717 117.149 118.0505 118.1439 117.9297 123.9188 119.362 123.6601 116.9681 120.1128 121.9046 117.8964 125.509 116.0369 118.4463 120.2613 125.9453 113.7921 119.4718 114.2954 126.1711 121.2985 114.4979 124.1967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">46 46 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 38 38 38 39 39 39 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 29 29 30 30 8 8 8 10 10 10 33 33 33 7 7 22 22 7 7 20 20 9 9 40 40 9 9 40 40 2 2 41 41 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 45 45 4 4 23 23 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">28 28 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">6 27 10 34 35 10 34 35 13 36 37 13 36 37 20 22 20 22 10 15 33 10 15 33 18 19 40 18 19 40 20 23 20 23 27 45 27 45 29 30 29 30 31 32 31 32 8 15 33 8 15 33 8 15 33 7 34 35 7 34 35 7 34 35 31 32 31 32 7 36 37 7 36 37 7 36 37 1 21 1 21 3 24 3 24 2 41 2 41 42 43 42 43 42 43 42 43 9 23 9 23 24 26 24 26 23 44 23 44 22 44 22 44 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">0.9045 179.9843 2.2387 -118.5435 121.4713 172.1158 51.3336 -68.6516 -25.5831 -145.9076 92.5498 164.5906 44.2662 -77.2764 139.1219 -39.0265 -52.3417 129.5099 57.6635 171.0117 -67.4802 -71.1767 42.1715 163.6796 60.1351 128.9455 -84.9461 -113.358 -44.5476 101.5608 18.3875 -163.6071 -168.2949 9.7105 168.8562 -10.1088 -4.9026 176.1323 -1.2756 143.6124 -142.8466 2.0413 -140.2338 4.945 -4.6129 140.5659 -65.7573 175.9014 58.4059 -137.8207 103.838 -13.6575 81.0136 -37.3277 -154.8232 168.9777 -69.7525 51.6253 -118.6863 2.5835 123.9613 22.2116 143.4814 -95.1408 143.4656 -0.3861 0.5036 -143.3481 -85.1351 35.6615 157.3771 37.3741 158.1707 -80.1137 154.6671 -84.5363 37.1793 -14.3009 174.5211 163.9815 -7.1965 -4.175 176.8487 177.5217 -1.4547 0.8736 -138.8123 145.6893 6.0034 -4.314 140.7663 -149.6304 -4.5501 0.1558 -144.3346 143.5279 -0.9625 18.6812 -159.3078 -170.5209 11.4901 174.8024 -6.3714 -7.054 171.7721 -173.5171 3.036 5.4613 -177.9857 -0.9782 -177.6674 -179.882 3.4288 178.5557 -1.8284 -2.5922 177.0238 -3.9608 178.7201 174.9816 -2.3375 -173.4992 3.4738 6.9106 -176.1165 -174.0647 4.9847 8.8266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0592"
                                 y3="1.9748"
                                 z3="-0.4740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.7349" y3="3.0024" z3="1.6314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.9122"
                                 y3="-2.8150"
                                 z3="0.6912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.1099"
                                 y3="-2.8103"
                                 z3="0.3834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.4448"
                                 y3="-2.1178"
                                 z3="-0.5756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.0500"
                                 y3="-0.0078"
                                 z3="0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.7143"
                                 y3="-0.2827"
                                 z3="0.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.8027"
                                 y3="2.0279"
                                 z3="0.4922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.9879"
                                 y3="1.0220"
                                 z3="-0.4392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.9784"
                                 y3="-0.2295"
                                 z3="-0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.1582"
                                 y3="-0.0730"
                                 z3="-1.3688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.0641"
                                 y3="-1.2824"
                                 z3="-0.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.8192"
                                 y3="0.6005"
                                 z3="0.8100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6092"
                                 y3="-0.5650"
                                 z3="-0.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4432"
                                 y3="0.1627"
                                 z3="1.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3643"
                                 y3="-0.5720"
                                 z3="0.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7849"
                                 y3="2.4552"
                                 z3="-0.7591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.6257"
                                 y3="3.4603"
                                 z3="0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8667"
                                 y3="3.4511"
                                 z3="-0.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.3949"
                                 y3="0.3940"
                                 z3="-0.1478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.9708"
                                 y3="0.0664"
                                 z3="-0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.9885"
                                 y3="-1.8825"
                                 z3="0.4169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.3308"
                                 y3="-1.2678"
                                 z3="0.1329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.3586"
                                 y3="-2.2349"
                                 z3="0.4167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.3128"
                                 y3="0.6310"
                                 z3="-0.4292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.7646"
                                 y3="-1.6613"
                                 z3="0.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.7609"
                                 y3="-0.6035"
                                 z3="-0.1698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.2049"
                                 y3="-0.8428"
                                 z3="-0.2033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.9210"
                                 y3="0.6577"
                                 z3="-1.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.9933"
                                 y3="-0.2100"
                                 z3="-2.4308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.8479"
                                 y3="-2.2320"
                                 z3="-0.9625">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.7588"
                                 y3="-1.3534"
                                 z3="0.3406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.5963"
                                 y3="0.4125"
                                 z3="1.5579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5370"
                                 y3="-1.6147"
                                 z3="-1.2788">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.3597"
                                 y3="0.0752"
                                 z3="-1.8271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.9221"
                                 y3="0.9619"
                                 z3="1.8786">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.5608"
                                 y3="-0.6858"
                                 z3="2.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6847"
                                 y3="2.3000"
                                 z3="0.0617">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.0697"
                                 y3="2.2293"
                                 z3="-0.1866">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2786"
                                 y3="2.5958"
                                 z3="-1.7091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.9229"
                                 y3="4.2733"
                                 z3="0.2489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7738"
                                 y3="3.2490"
                                 z3="0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.9837"
                                 y3="4.2516"
                                 z3="-1.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.6313"
                                 y3="-3.2628"
                                 z3="0.6391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.0355"
                                 y3="1.3803"
                                 z3="-0.7249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4047"
                                 y3="-2.3174"
                                 z3="-0.6099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.67140639999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7438 -4.6526 -9.2211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3252 0.2629 -1.5881 8.7438 -4.6526 -9.2211</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.7751 24.8267 12.8670 55.4033 -48.7587 -54.6655 21.2585 -27.7890 -36.6386 8.4215</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12076.3178 -3229.1624 -646.9021 -518.3123 -246.6209 229.4151 -60.7648 -13.9432 4.5078 -2581.5403 -2196.8161 -692.9914 -58.8572 -9.2691 30.6405</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"
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                                 x3="-0.905716"
                                 y3="2.079555"
                                 z3="-1.101942">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="1.07774"
                                 y3="2.061686"
                                 z3="2.187281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.858625"
                                 y3="-2.82523"
                                 z3="0.367208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.105774"
                                 y3="-2.928795"
                                 z3="-0.163993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.680545"
                                 y3="-2.116206"
                                 z3="-0.908581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.100822"
                                 y3="0.158114"
                                 z3="-0.842704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.737217"
                                 y3="-0.159642"
                                 z3="-0.111858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.63827"
                                 y3="2.039725"
                                 z3="-1.070625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.091842"
                                 y3="1.128438"
                                 z3="-0.388423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.104455"
                                 y3="-0.332787"
                                 z3="-0.228119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-6.471574"
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                           <atom elementType="C"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.67140639999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.770662 4.186117 0.000000 5.375187 4.835119 4.877423 1.271912 2.937380 3.789974 5.785604 8.392072 2.919597 8.058774 9.374111 9.014371 8.081785 6.698674 6.775573 4.394522 4.359560 5.188228 5.111962 3.855521 2.585983 3.769304 1.500550 2.486309 2.472059 0.000000 5.465371 4.711021 6.156218 2.446596 2.417934 2.432042 6.582957 8.876618 2.460100 8.929770 10.289338 10.003022 8.739657 7.640785 7.413303 5.216430 3.738205 4.751362 4.273344 4.308333 2.893198 4.915634 2.490702 3.780468 1.388994 1.472724 0.000000 6.823500 5.874266 7.502050 3.101204 1.389211 1.264370 8.062860 10.313798 3.737563 10.402470 11.745530 11.470320 10.217194 9.090956 8.892423 6.693970 4.804473 5.832013 5.038013 5.776432 4.364391 6.324423 3.916191 5.106695 2.415007 2.637447 1.485098 0.000000 6.613502 9.075210 6.228655 10.773537 13.075817 13.310213 4.554172 3.232709 9.375393 2.260265 1.095661 2.270720 2.889519 3.577100 4.310063 5.906875 9.462218 9.304270 10.668987 6.890450 8.271576 6.653878 8.755399 8.011733 10.627912 10.223206 11.052789 12.514563 0.000000 6.693224 9.191149 5.204971 9.833559 12.242194 12.761952 4.269970 4.058540 9.092359 2.261596 1.094605 2.270029 3.594403 2.883394 4.620998 5.429048 9.457568 9.504624 10.770310 6.590197 7.848279 5.842381 8.063876 7.138426 10.218600 9.450882 10.430714 11.851705 1.835771 0.000000 6.838674 8.250212 4.144484 9.113002 11.730379 12.350131 3.869184 4.783782 8.735244 2.269168 2.271309 1.094544 3.566365 2.858836 4.024792 4.927571 9.162542 8.922762 10.264609 6.275410 7.420019 5.078143 7.469890 6.396678 9.832021 8.840722 9.947789 11.385658 3.157420 2.567468 0.000000 6.762036 8.123212 5.377887 10.124016 12.601606 12.919123 4.182897 4.105262 9.032131 2.268003 2.269955 1.095245 2.853851 3.559285 3.664781 5.452337 9.169451 8.710961 10.160363 6.592502 7.869271 5.997502 8.214998 7.362218 10.259702 9.665541 10.601584 12.077553 2.565237 3.155400 1.839425 0.000000 4.939612 6.659536 5.675636 9.692424 11.827078 11.729577 3.328991 2.109401 7.625644 2.197726 2.982632 2.736348 1.105426 3.405908 2.195858 4.633443 7.445701 6.942142 8.409245 5.334399 6.712894 5.697866 7.458775 7.002199 8.964755 8.952892 9.593451 11.070550 2.918970 4.034994 3.730458 2.478836 0.000000 5.084688 6.843151 2.167423 6.918991 9.453475 10.116345 2.172628 4.258090 6.662629 2.197206 3.063914 2.741066 3.369778 1.102761 3.219163 2.857993 7.300345 7.387854 8.554442 4.246608 5.288193 2.882160 5.247289 4.188477 7.669169 6.605386 7.710163 9.128160 4.108181 3.059117 2.490473 3.707025 4.165774 0.000000 4.243481 6.959262 3.384497 7.278060 9.509413 9.939772 2.135797 3.272679 6.356495 2.203179 2.947155 3.430270 3.035002 1.109267 3.211017 2.917009 6.855451 7.155209 8.260206 3.942268 5.123929 3.462202 5.385748 4.654281 7.428368 6.764939 7.650391 9.058110 3.755841 2.868802 3.649337 4.382585 4.060786 1.790009 0.000000 2.535698 4.104974 4.780670 7.593718 9.431437 9.112806 2.166613 2.580774 4.982597 3.358813 4.770434 4.482601 2.201095 3.366608 1.100162 2.821227 4.735589 4.275582 5.715553 2.949750 4.245099 4.157720 5.235121 5.183066 6.341666 6.672910 7.099521 8.548745 5.082048 5.540363 5.118103 4.618938 2.721120 4.186365 3.916117 0.000000 4.068061 4.716835 4.031411 7.659112 9.853243 9.860763 2.142432 3.405203 5.917978 2.797611 4.215107 3.383813 2.196801 2.993378 1.108732 2.989666 5.948311 5.359278 6.811976 3.744855 4.926545 3.891188 5.523085 5.077206 7.173334 6.966565 7.677775 9.145063 4.708153 5.025146 3.832232 3.407620 2.423141 3.444655 3.944368 1.798421 0.000000 4.629073 7.603007 6.436751 10.074719 11.973677 11.792717 3.873629 1.025886 7.756767 2.823690 3.080993 3.952935 2.108990 3.659045 3.390388 5.080265 7.553028 7.468082 8.755379 5.538966 6.944948 6.264269 7.801376 7.483324 9.071193 9.257595 9.765883 11.192399 2.719287 3.759843 4.931924 4.190965 2.501700 4.684302 3.589927 3.595656 4.248113 0.000000 2.981956 6.240043 5.465494 8.551943 10.327671 10.102434 2.764986 1.026815 6.096088 2.911859 3.788580 4.384296 2.101591 3.028566 2.592596 3.706177 5.953383 6.030353 7.240373 3.945624 5.320261 4.995027 6.244850 6.086512 7.394596 7.669723 8.105855 9.517733 3.886546 4.327691 5.175310 4.812134 2.978566 4.130329 2.871696 2.567616 3.672292 1.700023 0.000000 2.682559 3.425078 7.005952 6.308055 6.666789 5.425132 5.489644 6.296155 2.164058 7.554360 8.907740 8.906952 6.689108 6.797213 5.624997 4.744132 1.092404 2.232012 2.266438 3.331355 3.089165 5.640695 4.416855 5.534591 3.074799 5.037972 4.396356 5.404724 9.285156 9.347419 9.338390 9.277780 7.396283 7.462692 6.759408 4.775407 6.219305 7.168300 5.573134 0.000000 3.284288 2.090457 7.166500 7.356063 8.115704 6.932733 5.386733 6.000010 3.491150 7.224152 8.654292 8.342737 6.085300 6.847747 4.910872 4.958540 2.278987 1.093595 2.301752 3.866342 4.017734 5.989884 5.322668 6.177566 4.557159 6.164835 5.780032 6.878084 8.938570 9.342189 8.850474 8.424717 6.458284 7.513683 7.177607 3.916412 5.168138 6.960345 5.650939 2.547106 0.000000 5.130293 2.642763 7.769544 5.837122 5.742661 4.246935 7.043200 8.558048 2.773298 9.287127 10.783140 10.363267 8.496054 8.484616 7.098602 6.042947 2.269042 2.220973 1.094628 4.815335 3.937901 6.467388 4.711330 5.958119 2.779727 4.741744 3.847278 4.455040 11.292252 11.286830 10.603624 10.611883 9.037878 8.866945 8.747356 6.349543 7.229520 9.544584 8.012978 3.165821 3.155175 0.000000 4.927475 3.429449 8.708999 7.267843 7.061573 5.289191 7.416988 8.278705 3.486577 9.498890 10.934073 10.698628 8.497421 8.855654 7.285522 6.629904 2.277855 2.262916 1.092872 5.281585 4.732532 7.367657 5.832471 7.073411 3.783077 6.066836 5.097383 5.689058 11.287334 11.492675 11.109794 10.899063 8.997008 9.436219 9.013860 6.354332 7.590504 9.202761 7.732000 2.565581 2.649493 1.846463 0.000000 5.689265 5.709100 2.643582 2.400985 5.164824 6.414498 4.645232 7.620555 4.594231 6.531335 7.687947 7.196288 6.993910 5.123906 5.859850 3.482294 5.914393 6.410436 6.886844 3.895447 3.438745 2.170902 2.156600 1.094404 4.792971 2.635042 4.089247 5.221406 8.673076 7.639387 6.787544 7.936953 7.847185 4.665072 5.328293 6.193084 5.903298 8.383875 7.054582 6.511942 7.177048 6.670045 7.926613 0.000000 5.105303 4.218731 7.464034 4.565954 3.928083 2.373774 7.098260 8.810849 2.101833 9.437388 10.843776 10.647387 8.906409 8.345708 7.608722 5.893080 2.545002 3.692575 2.699489 4.616178 3.392893 6.088448 3.863395 5.278799 1.093455 3.458958 2.138192 2.551618 11.444706 11.128017 10.799257 11.128067 9.682860 8.669386 8.337358 7.002762 7.967423 9.718410 8.042586 3.080032 4.645793 2.457339 3.236314 5.873306 0.000000 8.659970 7.693861 8.671899 3.758271 0.997128 2.356014 9.652634 12.046990 5.650116 11.935369 13.217360 12.927422 11.900906 10.545811 10.594728 8.265746 6.746928 7.746135 6.909961 7.508972 6.117246 7.664943 5.391209 6.331838 4.352608 3.925179 3.260906 1.942948 14.051014 13.221879 12.727395 13.590437 12.779210 10.447666 10.476250 10.344264 10.805873 12.895209 11.235697 7.319204 8.803909 6.236882 7.505151 6.140023 4.421567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3207346 0.0952365 0.0793121</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= 303 303 303 304 304 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 21736 NPrTT= 111326 LenC2= 17661 LenP2D= 53957.</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= 324 RedAO= T EigKep= 2.24D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46.</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">-1782.12956505945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1781.20665790066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.922907158785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1781.33266822436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126010323703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.29376097263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.961092748264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.62274367133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328982698698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.62984583349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007102162161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65347119490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023625361415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65674142855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003270233648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65713055234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389123791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65717097563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040423286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65717547516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004499530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65711732635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058148807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712540464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008078293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65711901194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006392706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712698099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007969052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712735602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712736973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712737009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712737018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.65712737021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1782.65712737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.777390981255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.958550219735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.513598312752e+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=      337458 IEndB=      337458 NGot=   402653184 MDV=   402437667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437667 LenY=   402332250</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">-1.18554061e+00 1.60282104e+00 -1.78334573e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012947889 0.031319170 -0.007611919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436958 -0.010132528 0.026859126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032248952 -0.027333144 0.008426447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007516462 -0.065442846 0.017732377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007193995 -0.026417057 -0.012392884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046292168 0.039572192 0.009000445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022014998 0.017551678 -0.003698841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863577 0.015515689 0.006542167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014965309 0.008631248 -0.000311442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008788658 -0.020313131 -0.001411263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004094668 0.012259258 -0.008933513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005526805 -0.019723371 0.005003269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010557582 0.009523812 0.004030029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010157230 -0.000176632 -0.001050472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575536 -0.007732542 0.008350479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017512385 -0.003000664 0.002174512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008951469 -0.037618711 -0.018147581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011464380 0.021373474 -0.010940625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023658771 0.021134021 0.008674986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003827393 -0.016499228 0.004059512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004660461 0.026424632 -0.003893928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052985903 0.010954263 -0.007064453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011348116 0.002251983 -0.001389950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007622724 -0.008805901 0.001712074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009226521 0.028093728 -0.010859474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005318301 0.039212069 -0.010928812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020737871 -0.031256548 0.009231667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042594144 -0.016673549 -0.001493247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005414799 0.006936290 0.000557824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230835 0.000778669 -0.007451942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869144 -0.007528420 -0.001878630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003981863 -0.001187011 0.006887754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004761159 -0.000894091 0.002597739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893849 -0.008223841 -0.006122930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003424191 0.003636678 -0.011097194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977958 0.006487602 0.001092253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910305 -0.005751653 0.010033493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010566609 0.005467293 -0.000886907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011294465 0.003447367 -0.003086689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008998856 0.001783801 -0.000520781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010847163 0.005716965 -0.000624673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007297058 -0.006672382 0.001411834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835848 0.002682698 -0.005408178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007879678 -0.003513964 0.000684895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980921 0.006234592 0.001040112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012685360 -0.002091958 0.001103334</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065442846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015333734</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70941412583</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942338237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009256545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942287941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000502962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942345267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000573258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942348040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942348413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942348550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942348551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70942348556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1782.70942349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.775330920957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.895028066790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.483158557189e+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=      337458 IEndB=      337458 NGot=   402653184 MDV=   402437667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437667 LenY=   402332250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-100.730802 -24.287760 -24.280562 -18.802229 -18.755617 -18.732198 -14.098360 -14.033269 -13.978187 -10.035093 -10.015302 -10.002908 -9.993093 -9.990001 -9.986934 -9.985085 -9.984547 -9.977798 -9.945327 -9.944242 -9.939172 -9.938576 -9.937506 -9.934450 -9.926015 -9.925554 -9.911342 -9.908693 -9.209949 -7.035700 -7.021972 -7.021661 -1.116000 -1.105361 -1.010852 -0.943263 -0.928960 -0.924557 -0.890672 -0.834389 -0.825141 -0.808069 -0.785847 -0.784861 -0.747695 -0.723819 -0.699019 -0.672362 -0.655785 -0.634528 -0.610031 -0.602019 -0.582359 -0.567032 -0.554196 -0.551083 -0.548059 -0.518194 -0.514917 -0.508850 -0.503488 -0.494065 -0.476751 -0.471814 -0.454342 -0.449986 -0.439360 -0.437047 -0.426311 -0.422382 -0.417869 -0.412024 -0.411230 -0.407102 -0.403220 -0.397588 -0.396548 -0.389290 -0.380404 -0.378866 -0.374114 -0.367579 -0.360606 -0.357404 -0.345442 -0.338509 -0.336574 -0.335196 -0.332975 -0.329722 -0.325589 -0.315614 -0.305912 -0.298740 -0.286001 -0.279344 -0.271891 -0.266738 -0.261324 -0.256336 -0.243032 -0.229694 -0.209178 -0.193645 -0.191766 -0.179155 -0.097878 -0.085676 -0.068894 -0.033576 -0.022984 -0.000539 0.034239 0.037834 0.050824 0.052263 0.056109 0.058445 0.063882 0.070199 0.073894 0.080357 0.084115 0.089989 0.098052 0.105797 0.108783 0.113144 0.117547 0.120495 0.125929 0.129347 0.144895 0.147116 0.151198 0.154424 0.164321 0.167301 0.169362 0.173380 0.180655 0.183702 0.196043 0.197199 0.207247 0.214418 0.215923 0.223485 0.224448 0.229807 0.231925 0.235870 0.243841 0.247308 0.252497 0.256012 0.260220 0.269231 0.271919 0.273265 0.276768 0.282878 0.286064 0.293714 0.294211 0.298895 0.304514 0.306134 0.313391 0.313813 0.329279 0.331269 0.339095 0.343498 0.346497 0.348214 0.354375 0.362090 0.367408 0.368951 0.374423 0.377486 0.381329 0.387942 0.394920 0.399505 0.407462 0.410841 0.416076 0.419892 0.425170 0.430681 0.441865 0.445926 0.449478 0.455374 0.457131 0.467609 0.472346 0.473811 0.481792 0.487842 0.494729 0.510964 0.513178 0.527503 0.536487 0.540604 0.548452 0.560765 0.574113 0.576749 0.589407 0.605086 0.617947 0.625163 0.636246 0.643788 0.666716 0.670457 0.680844 0.688521 0.702496 0.707565 0.738869 0.742162 0.745103 0.768398 0.772908 0.783042 0.791454 0.811785 0.819965 0.831155 0.836489 0.842070 0.855455 0.858891 0.871555 0.886969 0.891090 0.898270 0.904304 0.917431 0.926539 0.942368 0.946944 0.955046 0.967293 0.980773 0.985123 0.996998 1.001854 1.012077 1.014157 1.020457 1.035583 1.050007 1.056893 1.069156 1.072551 1.078805 1.092966 1.106223 1.116418 1.126335 1.130660 1.149305 1.161198 1.163805 1.180053 1.185695 1.193836 1.202283 1.206180 1.224514 1.242929 1.268113 1.282200 1.308295 1.337805 1.363810 1.385491 1.421154 1.492627 1.538041 1.588682 1.604259 1.713518 1.745359 1.881230 1.943669 5.898420 5.919533 6.002675 8.872948 22.236799 22.395691 22.419655 22.436095 22.516596 22.537601 22.546536 22.555229 22.569675 22.575652 22.601447 22.630138 22.634810 22.651309 22.668804 22.676232 22.710158 22.721964 22.774241 31.489773 31.498897 31.568223 41.477419 41.551668 41.575454 52.945793 52.984266 217.783817</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">137.016763 37.167612 37.168542 29.115564 29.117458 29.117179 22.045603 22.047029 22.048853 15.956753 15.959860 15.955372 15.954621 15.955192 15.957353 15.955472 15.954877 15.952893 15.955602 15.958993 15.957527 15.957409 15.952095 15.952284 15.952036 15.956820 15.957112 15.957210 21.398039 20.479155 20.497226 20.496881 3.667122 3.646630 2.497547 1.921955 2.601399 2.778207 1.760557 1.710027 1.737126 2.057687 1.602156 2.150122 1.816434 1.755292 1.951874 1.591741 1.629618 1.713213 1.857075 1.708218 1.660431 1.884647 1.608739 1.374268 1.624298 1.514568 1.701847 1.363680 1.376392 2.004980 1.491892 1.462048 1.409940 1.927690 1.374108 1.455003 1.553759 1.488474 1.435098 1.808135 1.873826 2.155414 1.809792 1.632185 1.684514 1.376946 1.806119 1.789441 1.844094 1.456055 1.760331 2.074933 1.745069 2.199437 1.797761 1.459824 2.031533 1.485719 2.179304 1.870946 2.093778 2.027279 2.130108 2.186764 1.538294 2.050962 1.537929 1.537680 1.769705 2.459682 1.887299 1.695932 2.422215 1.745210 1.804468 1.868536 2.328640 2.231368 2.141581 2.391673 2.304287 1.815348 1.593591 1.967172 1.230211 1.577349 1.246107 1.528437 1.559453 1.431832 1.248272 1.402273 1.857167 1.784274 1.382047 1.766880 1.447343 1.656477 1.343727 1.383587 1.467706 1.887174 1.523049 1.456750 1.908385 1.536427 1.444992 1.498898 1.797669 1.570867 1.977447 1.782561 1.855706 1.658957 1.606301 1.592739 1.559509 1.775185 1.438252 1.699494 1.454437 1.366670 1.487996 1.540613 1.374110 1.519019 2.015788 1.724881 1.635409 1.649609 1.789495 1.631777 1.593172 1.548665 1.720244 1.853144 1.642115 1.735579 1.837585 1.835180 1.686566 2.226963 2.120449 2.025044 2.264705 2.073389 2.167744 1.999578 2.149229 2.099720 2.022636 2.258805 2.256451 2.280722 2.169226 2.178572 2.197633 1.910191 2.399947 2.149031 1.885944 2.205385 2.330873 2.187475 2.030888 2.033850 2.257191 2.160367 2.532092 2.352080 2.007098 2.463023 2.023217 2.020134 2.382628 1.988262 2.315640 2.164535 2.703523 1.872591 2.519506 2.708597 2.712902 2.667390 2.458997 2.514217 2.175468 2.610243 2.213846 2.047886 2.292934 2.321417 2.313890 2.641524 2.721084 2.455337 2.563591 2.617710 2.518960 2.826669 2.682738 2.660420 2.609900 2.668943 2.644252 2.617663 2.827955 2.815030 2.990875 2.885284 2.890794 2.991614 3.006701 2.937714 2.961935 3.036825 3.010670 3.023247 2.736409 2.991650 2.957325 3.067607 2.883445 2.875430 2.897471 3.003531 3.012434 2.919299 2.990312 3.024186 2.967501 3.147585 2.679267 2.882005 2.982959 3.009756 2.973631 2.811084 2.988417 3.109046 2.921720 3.003447 2.819462 3.159597 3.029770 2.912042 3.048600 3.255658 3.234533 3.149208 2.943456 3.095735 4.110381 3.458219 4.309595 4.880356 5.196231 5.143982 6.268193 6.418272 16.569105 16.517603 16.503142 34.904594 57.411681 57.418646 57.427605 57.409573 57.397767 57.388775 57.404969 57.398331 57.391381 57.406272 57.402728 57.393572 57.398237 57.391983 57.375127 57.399902 57.396562 57.393020 57.383492 80.070015 80.072000 80.069530 105.853050 105.841503 105.843450 135.440601 135.434094 562.032057</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.775330920957D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13272.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 10:42:24 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.036513 -0.171509 -0.146717 -0.188037 -0.370473 -0.235118 -0.269068 -0.511467 -0.217772 0.355773 -0.590817 -0.578171 -0.298716 -0.459830 -0.431529 0.366473 -0.171619 -0.007039 -0.621209 -0.560625 0.522260 0.268890 0.203656 -0.618966 -0.294180 0.077613 0.088368 0.085876 0.239110 0.246318 0.244631 0.242032 0.255860 0.230602 0.211165 0.253327 0.224071 0.251678 0.266957 0.298472 0.247944 0.287751 0.269164 0.308037 0.280135 0.380188</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  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">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="324">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="324">0.74384 1.22401 0.97499 1.00941 1.08801 0.93806 1.80131 1.78737 1.79870 0.22710 0.22853 0.22797 0.90759 0.72695 0.86763 0.90662 0.67627 0.90374 1.13100 0.86135 1.02405 0.92964 1.40758 1.25768 1.24587 0.49100 0.42494 0.42155 1.13098 0.86132 1.02522 0.92060 1.28260 1.25492 1.37923 0.42799 0.41660 0.49741 1.13254 0.85914 0.97641 0.86515 1.31921 1.04390 1.00082 0.43808 0.22228 0.36226 1.13240 0.85928 0.96000 0.89495 1.07158 1.11121 1.25344 0.27224 0.32960 0.49742 1.13252 0.85919 0.97245 0.85977 1.17924 1.14984 1.04840 0.34353 0.34407 0.39412 1.15910 0.83115 0.80397 0.73481 0.92375 1.03650 1.12478 0.07029 0.23140 0.32291 1.15932 0.83110 0.83305 0.78628 0.95805 1.15957 0.95801 0.14805 0.51306 0.22226 1.15912 0.83108 0.82007 0.72519 0.98320 0.96469 1.14844 0.06281 0.09855 0.39517 1.17427 0.81411 0.73410 0.43636 0.84654 0.86903 0.89818 -0.13180 -0.04612 0.03318 1.17420 0.81438 0.72912 0.62297 0.88575 0.93487 0.86683 0.15298 0.23888 0.14851 1.17424 0.81438 0.73291 0.60301 0.89727 0.92824 0.85233 0.18881 0.24402 0.12757 1.17439 0.81403 0.73217 0.60744 0.89814 0.84703 0.83914 0.15903 0.08951 0.08070 1.17432 0.81413 0.73193 0.68286 0.79814 0.91426 0.92299 0.05572 0.18127 0.18749 1.17434 0.81413 0.73473 0.65055 0.87341 0.86464 0.88918 0.09304 0.17524 0.17230 1.17430 0.81402 0.75597 0.32827 0.85964 0.90399 0.83306 -0.08436 -0.16994 0.17052 1.17421 0.81429 0.73616 0.50795 0.95079 0.78563 0.90076 0.12791 0.08045 0.11065 1.17442 0.81421 0.75709 0.51178 0.93072 0.82793 0.76965 0.11528 0.07281 0.04064 1.17421 0.81431 0.73403 0.63379 0.86229 0.94391 0.88472 0.09064 0.25247 0.16626 1.17439 0.81381 0.72663 0.76436 0.90904 0.75956 0.88062 0.16938 0.04756 0.23102 1.17431 0.81381 0.75535 0.33927 0.86644 0.88196 0.83767 -0.16972 -0.15302 0.17919 1.17446 0.81378 0.77187 0.35777 0.84687 0.79997 0.85583 0.00324 -0.04132 0.19678 1.17431 0.81378 0.74773 0.49725 0.91766 0.88828 0.81392 -0.06526 -0.22050 0.24794 1.17430 0.81396 0.74770 0.60444 0.90666 0.97127 0.76753 0.20460 0.20980 0.21814 1.17440 0.81385 0.76498 0.53590 0.85262 0.98660 0.74270 0.13677 0.11402 0.19474 1.17450 0.81372 0.77780 0.34820 0.90745 0.86879 0.73330 0.05614 0.07198 0.17541 1.17425 0.81391 0.74211 0.48169 0.88418 0.90692 0.84904 -0.05795 -0.15709 0.24887 1.17461 0.81384 0.80274 0.24689 0.91494 0.79609 0.73641 0.15578 0.07458 0.17910 0.51331 0.25460 0.51290 0.24738 0.51272 0.24492 0.51332 0.25134 0.51715 0.24262 0.51281 0.23008 0.51404 0.26257 0.51110 0.23227 0.51367 0.24306 0.50301 0.23569 0.49907 0.21698 0.51248 0.19149 0.51112 0.24087 0.50388 0.21825 0.50886 0.22393 0.49937 0.18833 0.50630 0.18915 0.47407 0.14689</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.038097 -0.194659 -0.196886 -0.219788 -0.382130 -0.283133 -0.238662 -0.568745 -0.188329 0.372131 -0.568503 -0.562759 -0.241584 -0.463106 -0.441566 0.414534 -0.188805 -0.014538 -0.556633 -0.476374 0.474740 0.220744 0.184897 -0.618393 -0.316580 0.072716 0.114081 0.105021 0.232090 0.239717 0.242361 0.235340 0.240231 0.257112 0.223395 0.256632 0.243270 0.261295 0.283950 0.296023 0.248012 0.277867 0.267215 0.312302 0.304551 0.379042</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">-1.78579879e+00 2.11931939e+00 -4.35951483e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5390 5.3868 -1.1081</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1308</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.8993 -169.1165 -168.2556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9559 3.4678 1.6225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5245 -2.6927 -1.8318 13.9559 3.4678 1.6225</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.7055 34.3296 73.8581 45.1605 -34.8325 18.1928 1.7735 -21.1492 31.3904 6.5442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12335.6203 -3207.5357 -795.4132 -449.0348 178.8264 433.2034 -88.9729 92.3098 -144.0183 -2717.2908 -2154.0014 -670.2338 71.5791 34.4406 -12.7118</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">-1782.7094235</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.725E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.774E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3638507,-2.0019577,-1.361893,10.3758333,2.5781985,1.2063175</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18Cl1F2N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7857988 2.1193194 -0.4359515</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="-0.90571564"
                        y3="2.07955496"
                        z3="-1.10194222">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005024 0.000004021 0.000029753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017964 -0.000013484 -0.000008029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000081228 0.000018073 0.000012505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012769 0.000046281 -0.000016129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000784 0.000011251 0.000013831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028158 -0.000031957 -0.000005017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000115317 0.000008505 -0.000004106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007371 -0.000034398 -0.000006773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047587 -0.000001038 -0.000010113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000045417 -0.000004066 0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004543 -0.000000755 -0.000010056</array>
                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000009508 -0.000010887 -0.000000374</array>
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                  </atom>
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                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
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                  <bond atomRefs2="a6 a28" order="S"/>
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                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
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                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
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                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.67140639999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18ClF2N3O3)]</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">
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                        z3="2.18728"/>
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                        id="a3"
                        x3="-1.85863"
                        y3="-2.82523"
                        z3="0.36721"/>
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                        y3="-2.9288"
                        z3="-0.16399"/>
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                        x3="5.68055"
                        y3="-2.11621"
                        z3="-0.90858"/>
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                        id="a6"
                        x3="6.10082"
                        y3="0.15811"
                        z3="-0.8427"/>
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                        x3="-2.73722"
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                        z3="-0.11186"/>
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                        x3="-4.63827"
                        y3="2.03973"
                        z3="-1.07062"/>
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                        id="a9"
                        x3="2.09184"
                        y3="1.12844"
                        z3="-0.38842"/>
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                        id="a10"
                        x3="-5.10445"
                        y3="-0.33279"
                        z3="-0.22812"/>
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                        id="a11"
                        x3="-6.47157"
                        y3="-0.71158"
                        z3="-0.78423"/>
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                        id="a12"
                        x3="-6.10292"
                        y3="-1.07837"
                        z3="0.66695"/>
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                        id="a13"
                        x3="-4.72269"
                        y3="1.13425"
                        z3="0.09195"/>
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                        id="a14"
                        x3="-3.8143"
                        y3="-1.01784"
                        z3="-0.69679"/>
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                        id="a15"
                        x3="-3.32076"
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                        z3="0.70861"/>
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                        id="a16"
                        x3="-1.38366"
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                        z3="-0.14238"/>
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                        id="a17"
                        x3="1.88994"
                        y3="2.56005"
                        z3="-0.15634"/>
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                        id="a18"
                        x3="1.34944"
                        y3="3.04935"
                        z3="1.18857"/>
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                        id="a19"
                        x3="2.80832"
                        y3="3.28713"
                        z3="0.85518"/>
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                        id="a20"
                        x3="-0.35022"
                        y3="0.47215"
                        z3="-0.40436"/>
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                        id="a21"
                        x3="1.03942"
                        y3="0.1648"
                        z3="-0.32455"/>
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                        id="a22"
                        x3="-0.91224"
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                        z3="0.05058"/>
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                        id="a23"
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                        y3="-1.21201"
                        z3="-0.21303"/>
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                        x3="0.41807"
                        y3="-2.19632"
                        z3="-0.0349"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.3936"
                        y3="0.70376"
                        z3="-0.54413"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.83843"
                        y3="-1.69268"
                        z3="-0.2993"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.81477"
                        y3="-0.61981"
                        z3="-0.55352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.27365"
                        y3="-0.79529"
                        z3="-0.76891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.20883"
                        y3="0.08381"
                        z3="-0.94006"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.53205"
                        y3="-1.52196"
                        z3="-1.51756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.9099"
                        y3="-2.13072"
                        z3="0.89785"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.59054"
                        y3="-0.52216"
                        z3="1.47468"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.42312"
                        y3="1.56721"
                        z3="0.82946"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.75634"
                        y3="-2.06344"
                        z3="-0.35118"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.72262"
                        y3="-1.01588"
                        z3="-1.80226"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.72446"
                        y3="1.86773"
                        z3="0.65221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.39635"
                        y3="0.62795"
                        z3="1.76837"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.50627"
                        y3="2.09394"
                        z3="-1.61475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.82456"
                        y3="1.85085"
                        z3="-1.66774"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.56337"
                        y3="3.1259"
                        z3="-1.03185"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.60572"
                        y3="3.8507"
                        z3="1.21434"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.52765"
                        y3="2.6763"
                        z3="1.40985"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.14688"
                        y3="4.29738"
                        z3="0.61203"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.73773"
                        y3="-3.23594"
                        z3="0.08648"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.14546"
                        y3="1.49037"
                        z3="-0.6518"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.66796"
                        y3="-2.11944"
                        z3="-1.0474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.67140639999974</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/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/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-5668.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=000073011-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">000073011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 18.9984033 18.9984033 15.9949146 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 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="46">3 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000322 0.000071 0.097756 0.025424</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.954885e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2853.8291320164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-0.905716"
                                 y3="2.079555"
                                 z3="-1.101942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.07774"
                                 y3="2.061686"
                                 z3="2.187281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.858625"
                                 y3="-2.82523"
                                 z3="0.367208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.105774"
                                 y3="-2.928795"
                                 z3="-0.163993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.680545"
                                 y3="-2.116206"
                                 z3="-0.908581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.100822"
                                 y3="0.158114"
                                 z3="-0.842704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.737217"
                                 y3="-0.159642"
                                 z3="-0.111858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.63827"
                                 y3="2.039725"
                                 z3="-1.070625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.091842"
                                 y3="1.128438"
                                 z3="-0.388423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.104455"
                                 y3="-0.332787"
                                 z3="-0.228119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.471574"
                                 y3="-0.711579"
                                 z3="-0.784228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.102924"
                                 y3="-1.078366"
                                 z3="0.666953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.722695"
                                 y3="1.134248"
                                 z3="0.091951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.814298"
                                 y3="-1.017837"
                                 z3="-0.69679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.32076"
                                 y3="0.944908"
                                 z3="0.708605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.383659"
                                 y3="-0.483901"
                                 z3="-0.142384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.889943"
                                 y3="2.560048"
                                 z3="-0.156343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.34944"
                                 y3="3.049351"
                                 z3="1.188572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.808318"
                                 y3="3.287125"
                                 z3="0.855175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.350218"
                                 y3="0.472154"
                                 z3="-0.404361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.039418"
                                 y3="0.164796"
                                 z3="-0.324552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.912244"
                                 y3="-1.825577"
                                 z3="0.050579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.419573"
                                 y3="-1.212008"
                                 z3="-0.213033">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.418068"
                                 y3="-2.196322"
                                 z3="-0.034897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.393597"
                                 y3="0.703762"
                                 z3="-0.544127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.838433"
                                 y3="-1.692679"
                                 z3="-0.299297">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.814768"
                                 y3="-0.619806"
                                 z3="-0.553521">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.273648"
                                 y3="-0.795285"
                                 z3="-0.768911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.208827"
                                 y3="0.083812"
                                 z3="-0.940059">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.532045"
                                 y3="-1.521962"
                                 z3="-1.517563">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.909899"
                                 y3="-2.130722"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.590541"
                                 y3="-0.522157"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.423123"
                                 y3="1.567209"
                                 z3="0.829456">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.756336"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-1.015881"
                                 z3="-1.80226">
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                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.724464"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.396346"
                                 y3="0.627946"
                                 z3="1.768373">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.506274"
                                 y3="2.093943"
                                 z3="-1.61475">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.824556"
                                 y3="1.85085"
                                 z3="-1.667739">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.563366"
                                 y3="3.125904"
                                 z3="-1.031845">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.605719"
                                 y3="3.850704"
                                 z3="1.214336">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.527648"
                                 y3="2.676295"
                                 z3="1.409849">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.146884"
                                 y3="4.297383"
                                 z3="0.612027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.737726"
                                 y3="-3.23594"
                                 z3="0.086479">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.145458"
                                 y3="1.490372"
                                 z3="-0.651803">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.667957"
                                 y3="-2.119443"
                                 z3="-1.047396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.67140639999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.245099 4.157721 5.235121 5.183065 6.341665 6.672910 7.099521 8.548745 5.082047 5.540363 5.118103 4.618937 2.721119 4.186364 3.916117 0.000000 4.068060 4.716836 4.031411 7.659113 9.853243 9.860764 2.142432 3.405203 5.917978 2.797611 4.215107 3.383813 2.196801 2.993378 1.108732 2.989666 5.948311 5.359278 6.811976 3.744855 4.926545 3.891189 5.523086 5.077207 7.173335 6.966565 7.677776 9.145064 4.708152 5.025146 3.832232 3.407620 2.423140 3.444655 3.944369 1.798421 0.000000 4.629073 7.603007 6.436751 10.074719 11.973677 11.792717 3.873630 1.025886 7.756768 2.823690 3.080994 3.952936 2.108990 3.659045 3.390388 5.080265 7.553028 7.468081 8.755379 5.538967 6.944948 6.264269 7.801377 7.483324 9.071193 9.257595 9.765883 11.192399 2.719287 3.759843 4.931925 4.190966 2.501701 4.684302 3.589928 3.595656 4.248113 0.000000 2.981956 6.240043 5.465493 8.551943 10.327672 10.102434 2.764986 1.026815 6.096088 2.911858 3.788580 4.384296 2.101590 3.028566 2.592596 3.706177 5.953384 6.030353 7.240373 3.945624 5.320261 4.995027 6.244850 6.086512 7.394596 7.669723 8.105856 9.517733 3.886545 4.327691 5.175310 4.812134 2.978565 4.130328 2.871695 2.567616 3.672291 1.700023 0.000000 2.682560 3.425079 7.005952 6.308056 6.666789 5.425132 5.489645 6.296156 2.164058 7.554360 8.907741 8.906953 6.689109 6.797214 5.624997 4.744132 1.092405 2.232012 2.266438 3.331355 3.089166 5.640696 4.416855 5.534591 3.074799 5.037972 4.396356 5.404725 9.285156 9.347420 9.338391 9.277781 7.396283 7.462693 6.759408 4.775408 6.219305 7.168300 5.573134 0.000000 3.284288 2.090457 7.166499 7.356064 8.115704 6.932733 5.386732 6.000009 3.491150 7.224151 8.654291 8.342736 6.085300 6.847747 4.910871 4.958540 2.278988 1.093596 2.301752 3.866341 4.017734 5.989884 5.322668 6.177566 4.557159 6.164835 5.780032 6.878084 8.938569 9.342189 8.850474 8.424717 6.458283 7.513683 7.177607 3.916411 5.168138 6.960344 5.650939 2.547107 0.000000 5.130293 2.642763 7.769544 5.837122 5.742660 4.246935 7.043200 8.558048 2.773298 9.287126 10.783140 10.363266 8.496053 8.484616 7.098601 6.042947 2.269041 2.220974 1.094629 4.815334 3.937901 6.467388 4.711330 5.958118 2.779726 4.741743 3.847277 4.455040 11.292251 11.286830 10.603624 10.611882 9.037877 8.866945 8.747355 6.349543 7.229520 9.544584 8.012978 3.165821 3.155175 0.000000 4.927476 3.429449 8.709000 7.267843 7.061573 5.289191 7.416989 8.278705 3.486578 9.498890 10.934073 10.698628 8.497422 8.855655 7.285522 6.629904 2.277856 2.262917 1.092872 5.281585 4.732533 7.367658 5.832471 7.073412 3.783077 6.066836 5.097384 5.689058 11.287334 11.492676 11.109795 10.899063 8.997008 9.436219 9.013860 6.354332 7.590505 9.202762 7.732001 2.565581 2.649494 1.846464 0.000000 5.689265 5.709100 2.643583 2.400984 5.164824 6.414498 4.645232 7.620555 4.594231 6.531336 7.687947 7.196288 6.993910 5.123906 5.859850 3.482294 5.914393 6.410436 6.886844 3.895447 3.438745 2.170902 2.156600 1.094403 4.792971 2.635042 4.089247 5.221406 8.673075 7.639388 6.787544 7.936953 7.847185 4.665073 5.328293 6.193084 5.903299 8.383876 7.054582 6.511942 7.177047 6.670045 7.926613 0.000000 5.105303 4.218731 7.464035 4.565954 3.928082 2.373774 7.098260 8.810850 2.101833 9.437389 10.843777 10.647388 8.906410 8.345709 7.608722 5.893080 2.545002 3.692575 2.699490 4.616178 3.392894 6.088449 3.863396 5.278799 1.093455 3.458958 2.138192 2.551618 11.444706 11.128017 10.799257 11.128067 9.682860 8.669387 8.337358 7.002762 7.967424 9.718410 8.042586 3.080032 4.645793 2.457338 3.236314 5.873306 0.000000 8.659970 7.693861 8.671899 3.758271 0.997127 2.356015 9.652634 12.046991 5.650115 11.935369 13.217360 12.927422 11.900906 10.545811 10.594728 8.265746 6.746927 7.746135 6.909961 7.508971 6.117246 7.664943 5.391209 6.331838 4.352608 3.925179 3.260906 1.942948 14.051014 13.221879 12.727395 13.590436 12.779209 10.447666 10.476249 10.344264 10.805873 12.895209 11.235697 7.319205 8.803909 6.236882 7.505151 6.140023 4.421568 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18ClF2N3O3</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="-0.830816"
                                 y3="1.847595"
                                 z3="-1.143496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.101414"
                                 y3="2.197949"
                                 z3="2.157586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.695359"
                                 y3="-2.91209"
                                 z3="0.785575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.277736"
                                 y3="-2.947856"
                                 z3="0.332585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.844715"
                                 y3="-2.150195"
                                 z3="-0.453869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.212468"
                                 y3="0.129139"
                                 z3="-0.605186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.626393"
                                 y3="-0.32772"
                                 z3="0.036576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.561557"
                                 y3="1.721511"
                                 z3="-1.157677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.176054"
                                 y3="1.042702"
                                 z3="-0.300902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.987036"
                                 y3="-0.568089"
                                 z3="-0.093413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.336488"
                                 y3="-1.03195"
                                 z3="-0.627799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.982145"
                                 y3="-1.246612"
                                 z3="0.857032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.643493"
                                 y3="0.931887"
                                 z3="0.086662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.674645"
                                 y3="-1.264418"
                                 z3="-0.475783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.247348"
                                 y3="0.837221"
                                 z3="0.737317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.265549"
                                 y3="-0.620859"
                                 z3="0.055766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.938319"
                                 y3="2.484861"
                                 z3="-0.212622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.366164"
                                 y3="3.089807"
                                 z3="1.070747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.824285"
                                 y3="3.328872"
                                 z3="0.73497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.250027"
                                 y3="0.329618"
                                 z3="-0.284796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.144793"
                                 y3="0.064914"
                                 z3="-0.156987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.767004"
                                 y3="-1.925649"
                                 z3="0.385215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.554165"
                                 y3="-1.284953"
                                 z3="0.093647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.572502"
                                 y3="-2.270952"
                                 z3="0.353963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.489319"
                                 y3="0.636212"
                                 z3="-0.397142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.98468"
                                 y3="-1.73758"
                                 z3="0.073529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.94036"
                                 y3="-0.671488"
                                 z3="-0.271496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.405987"
                                 y3="-0.832089"
                                 z3="-0.449428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.089012"
                                 y3="-0.273442"
                                 z3="-0.87038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.367295"
                                 y3="-1.911162"
                                 z3="-1.279101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.769005"
                                 y3="-2.266522"
                                 z3="1.192267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.494633"
                                 y3="-0.626183"
                                 z3="1.59999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.364843"
                                 y3="1.417743"
                                 z3="0.768986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.598445"
                                 y3="-2.269664"
                                 z3="-0.028844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.565946"
                                 y3="-1.368013"
                                 z3="-1.574839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.671238"
                                 y3="1.764189"
                                 z3="0.598816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.332145"
                                 y3="0.623333"
                                 z3="1.821913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.422042"
                                 y3="1.70161"
                                 z3="-1.715899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.734646"
                                 y3="1.494908"
                                 z3="-1.722671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.612633"
                                 y3="2.954701"
                                 z3="-1.143497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.604231"
                                 y3="3.87179"
                                 z3="1.008206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.548556"
                                 y3="2.792435"
                                 z3="1.356162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.143677"
                                 y3="4.31845"
                                 z3="0.398677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.913635"
                                 y3="-3.285825"
                                 z3="0.580633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.224804"
                                 y3="1.426386"
                                 z3="-0.5713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.833978"
                                 y3="-2.143266"
                                 z3="-0.578664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 F 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.67140639999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3207346 0.0952365 0.0793121</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= 21736 NPrTT= 111326 LenC2= 17661 LenP2D= 53957.</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= 324 RedAO= T EigKep= 2.24D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46.</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">-1782.20979359911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1781.18508432852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.024709270586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.21787768110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.032793352577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.63321983667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.415342155569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.64284344701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009623610338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70230543732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059461990311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70824288405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005937446736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70920630303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000963418976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70935628600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149982966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938110787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024821874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938505406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003946188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70939074189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005687833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70937572591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015015982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938172368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005997767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70937141265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010311030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938437198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012959335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938484423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938485097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938485184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938485187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1782.70938485189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1782.70938485</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.775331132725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.895028589416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.483158939823e+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=      337990 IEndB=      337990 NGot=   402653184 MDV=   402437135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437135 LenY=   402331718</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.03D+03 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.67D+02 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.46D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.28D-03 3.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.23D-07 4.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 3.07D-11 4.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 7.74D-15 1.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 681 with 141 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 269.85 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">406.172 -13.062 256.716 -7.702 -15.585 146.651</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">690.971 -57.966 568.027 -14.586 -68.182 260.544</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">PT10363.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 11:25:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-100.73077 -24.28776 -24.28057 -18.80223 -18.75561 -18.73219 -14.09836 -14.03327 -13.97819 -10.03509 -10.01531 -10.00291 -9.99309 -9.99000 -9.98694 -9.98510 -9.98455 -9.97779 -9.94533 -9.94424 -9.93917 -9.93857 -9.93751 -9.93444 -9.92602 -9.92556 -9.91134 -9.90869 -9.20992 -7.03567 -7.02194 -7.02163 -1.11600 -1.10536 -1.01085 -0.94326 -0.92896 -0.92455 -0.89067 -0.83439 -0.82514 -0.80807 -0.78585 -0.78486 -0.74769 -0.72382 -0.69902 -0.67236 -0.65578 -0.63453 -0.61003 -0.60202 -0.58236 -0.56703 -0.55419 -0.55108 -0.54806 -0.51820 -0.51492 -0.50885 -0.50349 -0.49406 -0.47675 -0.47181 -0.45434 -0.44999 -0.43936 -0.43705 -0.42631 -0.42238 -0.41787 -0.41202 -0.41123 -0.40710 -0.40322 -0.39759 -0.39655 -0.38929 -0.38040 -0.37886 -0.37411 -0.36758 -0.36061 -0.35741 -0.34544 -0.33851 -0.33657 -0.33519 -0.33297 -0.32972 -0.32559 -0.31561 -0.30590 -0.29874 -0.28599 -0.27934 -0.27189 -0.26674 -0.26133 -0.25634 -0.24303 -0.22969 -0.20917 -0.19365 -0.19176 -0.17916</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.09787 -0.08568 -0.06889 -0.03358 -0.02298 -0.00054 0.03424 0.03783 0.05083 0.05226 0.05611 0.05845 0.06388 0.07019 0.07390 0.08035 0.08413 0.08999 0.09806 0.10579 0.10878 0.11314 0.11755 0.12050 0.12593 0.12934 0.14490 0.14712 0.15121 0.15441 0.16431 0.16730 0.16936 0.17337 0.18066 0.18370 0.19605 0.19721 0.20725 0.21442 0.21593 0.22347 0.22445 0.22980 0.23194 0.23587 0.24384 0.24731 0.25250 0.25601 0.26022 0.26925 0.27194 0.27327 0.27678 0.28288 0.28607 0.29369 0.29420 0.29888 0.30451 0.30613 0.31337 0.31384 0.32929 0.33126 0.33907 0.34348 0.34651 0.34817 0.35436 0.36208 0.36742 0.36894 0.37445 0.37748 0.38135 0.38794 0.39492 0.39951 0.40746 0.41085 0.41606 0.41987 0.42518 0.43070 0.44181 0.44592 0.44945 0.45537 0.45712 0.46760 0.47233 0.47381 0.48179 0.48782 0.49474 0.51095 0.51315 0.52749 0.53649 0.54057 0.54843 0.56073 0.57411 0.57676 0.58939 0.60509 0.61795 0.62515 0.63625 0.64379 0.66671 0.67047 0.68084 0.68852 0.70250 0.70758 0.73884 0.74218 0.74512 0.76841 0.77291 0.78304 0.79144 0.81182 0.81997 0.83114 0.83647 0.84206 0.85546 0.85889 0.87155 0.88697 0.89108 0.89828 0.90430 0.91744 0.92654 0.94237 0.94695 0.95506 0.96731 0.98076 0.98512 0.99701 1.00189 1.01207 1.01415 1.02043 1.03557 1.05000 1.05688 1.06916 1.07255 1.07881 1.09298 1.10626 1.11642 1.12633 1.13068 1.14930 1.16120 1.16382 1.18005 1.18568 1.19387 1.20230 1.20618 1.22451 1.24295 1.26810 1.28220 1.30827 1.33781 1.36379 1.38548 1.42114 1.49264 1.53805 1.58862 1.60426 1.71351 1.74536 1.88120 1.94368 5.89843 5.91958 6.00272 8.87298 22.23680 22.39568 22.41966 22.43610 22.51660 22.53760 22.54654 22.55523 22.56967 22.57565 22.60145 22.63014 22.63481 22.65131 22.66881 22.67623 22.71016 22.72197 22.77424 31.48977 31.49889 31.56822 41.47742 41.55167 41.57546 52.94579 52.98427 217.78385</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.038112 -0.194645 -0.196888 -0.219790 -0.382145 -0.283137 -0.238325 -0.568778 -0.188463 0.372439 -0.568622 -0.562779 -0.241579 -0.463576 -0.441716 0.414333 -0.188782 -0.014548 -0.556680 -0.475998 0.474776 0.220782 0.184487 -0.618361 -0.316438 0.072771 0.114063 0.105041 0.232131 0.239728 0.242348 0.235359 0.240274 0.257139 0.223462 0.256627 0.243290 0.261300 0.283978 0.296009 0.248038 0.277888 0.267216 0.312306 0.304540 0.379038</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.038112 -0.194645 -0.196888 -0.219790 -0.003107 -0.283137 -0.238325 -0.023499 -0.188463 0.372439 -0.096763 -0.085073 -0.001305 0.017025 0.058201 0.414333 0.107226 0.233490 -0.011576 -0.475998 0.474776 0.220782 0.184487 -0.306055 -0.011898 0.072771 0.114063 0.105041</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">-1.82624026e+00 2.02358497e+00 -6.64677096e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.06172170e+02 -1.30624912e+01 2.56715838e+02 -7.70171986e+00 -1.55851259e+01 1.46651432e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4719 -3.4619 -0.0006 0.0008 0.0015 4.1684 21.2791 31.4942 35.2073</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">21.2570 31.4697 35.1140 36.5918 46.6431 51.5512 62.3211 82.7078 107.8195 124.5137 135.0467 147.1098 162.1291 174.9311 194.9549 205.9070 216.3068 228.2064 261.1528 270.2954 279.5159 293.5631 299.1563 314.0216 330.4831 332.0484 355.8039 364.7419 375.1098 378.6322 404.1601 410.9376 432.2998 480.9628 490.1097 500.1754 518.7384 544.8483 560.1339 590.7750 596.4886 607.7709 637.7995 641.0729 672.0870 692.6295 703.0108 727.4202 736.6944 765.5342 774.1148 790.0772 795.0534 799.1385 806.3624 815.9629 835.1250 847.4187 888.3641 910.7683 918.8354 925.8208 926.5487 952.9474 961.0198 962.5267 994.3293 999.0975 1032.7664 1034.9774 1043.5079 1055.3936 1070.6197 1071.8487 1071.8899 1075.9710 1103.5156 1105.8428 1127.3040 1135.4948 1145.7246 1153.4572 1160.0646 1177.6503 1191.3923 1205.5654 1218.8692 1251.5797 1271.9926 1275.2678 1297.4858 1306.8391 1323.6176 1326.7993 1333.9744 1353.5451 1358.2907 1359.9743 1368.4587 1378.3917 1384.2768 1435.1758 1439.3536 1441.1340 1468.5068 1473.1458 1482.4655 1496.6736 1519.9176 1557.4129 1586.0013 1616.0819 1626.1351 1638.5264 2963.8471 2973.0316 3027.1928 3056.7759 3080.6888 3089.6662 3096.0967 3110.2746 3146.9825 3164.6248 3166.8984 3168.4530 3175.9931 3194.4561 3218.3101 3437.7769 3495.9891 3565.6409</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">6.2210 5.9604 5.2843 8.8317 7.2801 9.2190 7.5076 9.7904 3.6290 5.5894 5.3626 5.2971 7.2809 5.6309 2.7592 7.1262 5.8529 6.1253 5.4972 9.1314 2.2806 1.8565 2.9876 2.5329 7.9220 5.8352 5.8625 4.9762 4.1644 6.3745 3.1442 4.0880 6.9785 4.7295 5.0702 2.5369 4.3846 4.5164 4.4167 2.2622 3.6856 3.3233 2.3095 2.2355 3.8105 6.2193 7.5157 6.0282 5.9692 3.0071 1.0740 6.1818 4.4750 3.8409 3.7040 2.8596 2.4789 2.7163 2.3103 2.5485 1.6539 1.6954 1.5369 3.7657 1.4143 3.0350 3.7264 1.7604 2.7389 1.3144 1.9214 2.8198 1.7621 1.8561 1.5427 1.4728 1.6861 1.5674 1.5715 2.6819 2.6189 1.3382 1.5839 1.4222 1.7553 2.0445 2.0116 1.6325 2.1838 2.1830 1.8732 1.7262 1.5368 1.8050 1.9221 3.3527 2.5389 1.7015 3.5150 2.3172 3.2800 7.1419 1.3841 1.0881 2.2936 2.0831 1.1695 1.1131 8.4476 9.2725 7.7585 8.7813 8.0468 1.0938 1.0679 1.0700 1.0871 1.0940 1.0518 1.0621 1.0938 1.0566 1.0877 1.0920 1.0954 1.0926 1.1162 1.1146 1.1154 1.0446 1.0636 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0017 0.0035 0.0038 0.0070 0.0093 0.0144 0.0172 0.0395 0.0249 0.0511 0.0576 0.0675 0.1128 0.1015 0.0618 0.1780 0.1613 0.1879 0.2209 0.3931 0.1050 0.0943 0.1575 0.1472 0.5098 0.3791 0.4373 0.3901 0.3452 0.5384 0.3026 0.4067 0.7684 0.6446 0.7176 0.3739 0.6951 0.7899 0.8165 0.4652 0.7726 0.7233 0.5535 0.5413 1.0141 1.7579 2.1885 1.8794 1.9087 1.0383 0.3792 2.2736 1.6666 1.4452 1.4190 1.1218 1.0186 1.1493 1.0742 1.2455 0.8227 0.8562 0.7774 2.0148 0.7696 1.6567 2.1707 1.0354 1.7212 0.8296 1.2327 1.8505 1.1900 1.2564 1.0443 1.0046 1.2097 1.1293 1.1766 2.0373 2.0255 1.0490 1.2558 1.1621 1.4680 1.7507 1.7608 1.5067 2.0817 2.0917 1.8580 1.7369 1.5863 1.8722 2.0153 3.6190 2.7598 1.8541 3.8783 2.5939 3.7031 8.6671 1.6895 1.3315 2.9142 2.6635 1.5143 1.4691 11.4981 13.2511 11.4984 13.5125 12.5368 1.7302 5.5270 5.5720 5.8692 6.0228 5.8813 5.9734 6.1777 6.0221 6.3470 6.4434 6.4729 6.4625 6.6337 6.7015 6.8065 7.2735 7.6587 8.2193</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.1985 0.0866 1.2287 3.1380 0.8634 1.8962 0.8998 0.1819 1.2481 1.0086 6.8450 0.9749 5.2799 4.9657 2.2031 1.6888 0.9066 3.8208 4.0282 2.2169 37.5756 47.1630 9.2372 2.5677 2.0826 3.8774 3.3693 1.3373 8.9321 7.3794 3.8356 12.0345 16.4815 3.1981 4.4634 23.6737 1.7791 12.7888 11.4233 79.9036 92.2016 16.1131 123.9113 86.5117 15.8262 3.5134 23.7132 7.8874 7.5099 7.7874 1.0114 26.0983 33.6187 50.8677 9.0456 43.5273 14.9379 9.9991 15.9874 13.0278 6.2098 19.4378 18.8264 43.1766 17.3789 13.6461 76.5395 11.3088 65.8466 12.7366 6.0114 314.1023 20.4240 23.5762 14.3749 7.2979 21.7749 1.3871 14.7832 74.4584 26.2393 0.2652 39.1328 1.4900 36.4109 41.5729 54.2432 22.0468 22.5076 0.6752 3.0934 77.3053 57.1579 129.3351 9.6144 1.5130 0.7720 2.3698 22.3871 49.8839 35.6459 264.9063 4.3523 9.0666 228.2060 207.6879 10.7217 2.9575 74.6236 83.0627 511.6017 67.8435 327.5534 46.4912 58.8072 38.0056 54.2144 19.3586 23.2404 18.8146 6.4042 0.3889 5.9101 10.8392 12.8683 4.2886 0.6482 23.1819 6.9281 5.1821 38.6475 1.9606</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">17 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.67140639999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13,27H,1-2,4,6-7,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,24,19,25,15,14,23,27,18,22,17,13,20,21,16,26,28,10,1,2,3,8,7,9,4,5,6/E:(1,2)/CRV:3.3,5.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,26.1,28.1/rA:46ClFFO1OO1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s8s10;s7s10;s7s13;s7;s9;s2s17;s17s18;s1s16;s9s20;s3s16;s21;s22s23;s9;s4s23;s25s26;s5s6s27;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s8;s17;s18;s19;s19;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
