<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.14435"
                        y3="1.65559"
                        z3="-0.61934"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.98353"
                        y3="-0.87231"
                        z3="-0.73591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.98271"
                        y3="-1.77071"
                        z3="0.93177"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.74861"
                        y3="-0.32389"
                        z3="-0.6584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.12665"
                        y3="-0.85427"
                        z3="-0.60958"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.55902"
                        y3="-0.11711"
                        z3="0.09818"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76578"
                        y3="-0.81941"
                        z3="0.20195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.67959"
                        y3="-0.85797"
                        z3="-0.29289"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66798"
                        y3="1.24182"
                        z3="0.41943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.04994"
                        y3="0.05951"
                        z3="0.19324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90375"
                        y3="-0.1861"
                        z3="-0.35865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.91256"
                        y3="1.87818"
                        z3="0.34725"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.05063"
                        y3="1.17004"
                        z3="-0.04855"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.1139"
                        y3="-1.87433"
                        z3="-0.14275"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.50044"
                        y3="-0.97586"
                        z3="-1.65293"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.60823"
                        y3="0.52135"
                        z3="-1.20623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.59633"
                        y3="-1.92202"
                        z3="-0.52247"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2102"
                        y3="1.80369"
                        z3="0.73771"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.07614"
                        y3="-0.34843"
                        z3="0.25605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6784"
                        y3="0.22951"
                        z3="1.22273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99593"
                        y3="2.93539"
                        z3="0.60264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.02191"
                        y3="1.66051"
                        z3="-0.10856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C9H9ClFNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.55380319999995</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/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/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-25543.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=000265470.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 18.9984033 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 11 7 5 7 16 10 14 15 7 8 9 11 17 12 18 19 20 13 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7935 1.3338 1.2185 1.4774 1.397 1.017 1.5271 1.1219 1.1149 1.503 1.3991 1.4006 1.398 1.0917 1.3997 1.09 1.1061 1.1076 1.3989 1.3976 1.0908 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 7 4 4 4 10 10 14 7 7 8 3 3 4 6 6 11 6 6 12 1 1 1 5 5 19 2 2 8 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 16 16 10 14 15 14 15 15 8 9 9 4 6 6 11 17 17 12 18 18 5 19 20 19 20 20 8 13 13 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.5647 116.4187 121.9673 111.5005 109.2428 108.7193 109.4014 110.764 107.1009 118.543 120.403 121.0354 121.3687 124.2691 114.3202 117.3867 120.9178 121.6899 119.8974 120.292 119.8061 109.0354 107.7644 107.5883 111.722 112.1893 108.3638 118.3545 118.4535 123.192 120.5511 119.7703 119.6785 117.9352 121.1785 120.8858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 2 2 8 8 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">10 14 15 10 14 15 3 6 3 6 1 19 20 1 19 20 1 19 20 3 4 3 4 11 17 11 17 12 18 12 18 2 13 2 13 13 21 13 21 12 22 12 22 11 22 11 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">99.1547 -21.887 -138.4472 -69.3577 169.6005 53.0403 6.2404 -176.0206 174.104 -8.157 62.5901 -178.4055 -56.4844 -176.4607 -57.4563 64.4647 -58.6247 60.3797 -177.6992 59.1323 -118.5316 -119.3174 63.0187 -178.8987 0.2559 -0.4592 178.6953 178.5993 -0.6301 0.1887 -179.0406 -179.6648 0.3141 1.1876 -178.8334 0.252 -179.6992 179.4851 -0.4661 -179.9144 -0.1842 0.1066 179.8369 -0.3923 179.8766 179.5589 -0.1721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 25499 LenC2= 4535 LenP2D= 15346.</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= 156 RedAO= T EigKep= 7.79D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 12 out of a maximum of 115</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="60">0.00112 0.00315 0.00416 0.00878 0.01657 0.01807 0.02062 0.02094 0.02108 0.02111 0.02115 0.02118 0.02144 0.02290 0.04202 0.04693 0.05325 0.05515 0.05781 0.09485 0.12856 0.15498 0.15653 0.15932 0.16003 0.16026 0.16078 0.16172 0.21280 0.21967 0.22042 0.22243 0.22765 0.23604 0.24591 0.24997 0.25346 0.25777 0.29855 0.30337 0.31718 0.32081 0.32892 0.33026 0.34559 0.34646 0.34732 0.34854 0.34946 0.36448 0.41601 0.42564 0.44906 0.45602 0.45848 0.46382 0.47069 0.48747 0.54366 0.91629</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.49001950D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070020 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="105">3.59880 2.66139 2.40397 2.76759 2.62096 1.92949 2.88706 2.09193 2.09104 2.85325 2.67770 2.68412 2.64673 2.06693 2.66977 2.07093 2.07833 2.07722 2.65794 2.66993 2.06865 2.06674 2.12827 2.04750 2.10725 1.96399 1.86002 1.92973 1.90573 1.91684 1.88498 2.03592 2.15858 2.08843 2.12778 2.12360 2.03175 2.06849 2.08891 2.12575 2.09859 2.11272 2.07116 1.91883 1.83360 1.83471 1.95676 1.96534 1.94571 2.06956 2.06410 2.14953 2.10474 2.09314 2.08528 2.05643 2.09750 2.12921 2.09133 0.00303 -2.04129 -1.06941 3.12547 1.08115 0.05210 -3.10122 -3.06970 0.06017 1.08074 3.11351 -0.95868 -3.14087 -1.10810 1.10289 -1.07701 0.95577 -3.11642 0.30948 -2.82042 -2.80798 0.34531 -3.13756 -0.00570 -0.01909 3.11278 3.13128 0.03088 0.01452 -3.08588 -3.13406 0.00915 0.01748 -3.12249 0.00058 -3.13249 3.10196 -0.03111 -3.13432 -0.00195 0.00566 3.13802 -0.01051 3.14049 3.12260 -0.00959</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="105">0.00002 -0.00008 -0.00009 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="105">0.00001 -0.00010 -0.00010 0.00006 0.00011 0.00000 -0.00002 -0.00004 0.00003 -0.00002 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00006 0.00003 0.00000 -0.00004 0.00006 -0.00004 -0.00002 0.00003 -0.00005 0.00002 0.00006 0.00011 -0.00017 -0.00001 -0.00003 0.00004 0.00000 -0.00012 0.00012 -0.00006 0.00003 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00059 -0.00069 -0.00065 -0.00107 -0.00117 -0.00112 -0.00009 -0.00005 0.00040 0.00044 0.00039 0.00043 0.00042 0.00046 0.00050 0.00049 0.00045 0.00049 0.00048 0.00112 0.00108 0.00095 0.00091 -0.00009 -0.00015 0.00007 0.00001 0.00014 0.00028 -0.00003 0.00010 0.00000 -0.00009 0.00006 -0.00003 0.00000 -0.00001 -0.00014 -0.00015 -0.00003 0.00002 0.00005 0.00010 -0.00001 -0.00006 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="105">0.00009 -0.00008 -0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00008 -0.00007 0.00004 0.00001 0.00009 -0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00002 0.00006 -0.00003 0.00003 -0.00006 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00007 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00065 0.00055 0.00053 0.00006 -0.00003 -0.00006 -0.00009 0.00005 0.00052 0.00065 -0.00029 -0.00029 -0.00026 -0.00022 -0.00022 -0.00019 -0.00021 -0.00021 -0.00018 -0.00006 -0.00020 0.00004 -0.00009 -0.00003 -0.00005 -0.00013 -0.00015 -0.00007 0.00004 0.00004 0.00015 -0.00021 0.00014 -0.00019 0.00016 0.00004 0.00002 -0.00007 -0.00009 0.00028 0.00023 -0.00006 -0.00012 -0.00003 0.00003 -0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="105">0.00010 -0.00017 -0.00015 0.00005 0.00010 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00015 -0.00009 -0.00003 -0.00004 0.00000 0.00004 0.00004 0.00017 -0.00020 0.00002 -0.00009 0.00008 -0.00003 -0.00014 0.00016 -0.00006 0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00006 0.00003 -0.00009 -0.00001 0.00003 -0.00002 0.00007 0.00000 -0.00008 0.00006 -0.00014 -0.00011 -0.00101 -0.00120 -0.00118 -0.00018 0.00000 0.00092 0.00110 0.00011 0.00014 0.00016 0.00024 0.00028 0.00030 0.00024 0.00028 0.00030 0.00106 0.00089 0.00100 0.00082 -0.00012 -0.00019 -0.00005 -0.00013 0.00007 0.00032 0.00000 0.00025 -0.00021 0.00006 -0.00013 0.00014 0.00005 0.00002 -0.00021 -0.00023 0.00026 0.00024 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="105">3.59890 2.66122 2.40382 2.76765 2.62106 1.92950 2.88701 2.09194 2.09105 2.85323 2.67777 2.68408 2.64675 2.06694 2.66977 2.07094 2.07834 2.07721 2.65797 2.66995 2.06865 2.06675 2.12827 2.04750 2.10723 1.96396 1.86007 1.92970 1.90588 1.91675 1.88495 2.03588 2.15858 2.08847 2.12781 2.12377 2.03154 2.06850 2.08881 2.12582 2.09856 2.11258 2.07132 1.91878 1.83363 1.83470 1.95682 1.96534 1.94568 2.06962 2.06414 2.14943 2.10473 2.09317 2.08526 2.05651 2.09751 2.12914 2.09139 0.00289 -2.04141 -1.07042 3.12427 1.07997 0.05192 -3.10122 -3.06878 0.06127 1.08084 3.11366 -0.95852 -3.14063 -1.10782 1.10319 -1.07676 0.95605 -3.11613 0.31054 -2.81954 -2.80698 0.34613 -3.13768 -0.00589 -0.01914 3.11265 3.13135 0.03120 0.01452 -3.08563 -3.13427 0.00921 0.01735 -3.12235 0.00063 -3.13247 3.10175 -0.03135 -3.13406 -0.00171 0.00565 3.13800 -0.01055 3.14046 3.12258 -0.00959</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000092 0.000015 0.003029 0.000700</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">-4.902178e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 11 7 5 7 16 10 14 15 7 8 9 11 17 12 18 19 20 13 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.9044 1.4083 1.2721 1.4645 1.387 1.021 1.5278 1.107 1.1065 1.5099 1.417 1.4204 1.4006 1.0938 1.4128 1.0959 1.0998 1.0992 1.4065 1.4129 1.0947 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 7 4 4 4 10 10 14 7 7 8 3 3 4 6 6 11 6 6 12 1 1 1 5 5 19 2 2 8 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 16 16 10 14 15 14 15 15 8 9 9 4 6 6 11 17 17 12 18 18 5 19 20 19 20 20 8 13 13 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.9412 117.3129 120.7368 112.5285 106.5715 110.5655 109.1904 109.827 108.0015 116.6497 123.6776 119.6584 121.9126 121.6732 116.4107 118.5156 119.6856 121.7964 120.2403 121.0499 118.6688 109.9411 105.0573 105.1212 112.1138 112.6058 111.4808 118.5768 118.2643 123.1588 120.5924 119.9282 119.4776 117.8249 120.178 121.995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 2 2 8 8 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">10 14 15 10 14 15 3 6 3 6 1 19 20 1 19 20 1 19 20 3 4 3 4 11 17 11 17 12 18 12 18 2 13 2 13 13 21 13 21 12 22 12 22 11 22 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">119.8246 0.1735 -116.9575 -61.2728 179.0761 61.9451 2.9849 -177.6868 -175.8808 3.4475 61.9217 178.3911 -54.9284 -179.9589 -63.4894 63.1911 -61.7079 54.7616 -178.5579 17.7316 -161.5984 -160.8852 19.7847 -179.769 -0.3265 -1.0935 178.3489 179.4093 1.7693 0.8319 -176.8081 -179.5683 0.5245 1.0016 -178.9056 0.0333 -179.4782 177.729 -1.7826 -179.583 -0.112 0.3245 179.7955 -0.6021 179.937 178.9116</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.144348"
                                 y3="1.655587"
                                 z3="-0.619337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.983528"
                                 y3="-0.872306"
                                 z3="-0.735912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.982706"
                                 y3="-1.770708"
                                 z3="0.931769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.748606"
                                 y3="-0.323885"
                                 z3="-0.658401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.126651"
                                 y3="-0.854272"
                                 z3="-0.609575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.559023"
                                 y3="-0.117107"
                                 z3="0.098184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.765778"
                                 y3="-0.819409"
                                 z3="0.201953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.679592"
                                 y3="-0.857971"
                                 z3="-0.29289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.66798"
                                 y3="1.241822"
                                 z3="0.419428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.049944"
                                 y3="0.059506"
                                 z3="0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.903752"
                                 y3="-0.186095"
                                 z3="-0.358645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.912559"
                                 y3="1.878177"
                                 z3="0.34725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.050634"
                                 y3="1.17004"
                                 z3="-0.048548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.113903"
                                 y3="-1.874326"
                                 z3="-0.142746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.500439"
                                 y3="-0.975856"
                                 z3="-1.652925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.60823"
                                 y3="0.521351"
                                 z3="-1.206231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.596333"
                                 y3="-1.922018"
                                 z3="-0.522471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.210197"
                                 y3="1.80369"
                                 z3="0.737706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.076141"
                                 y3="-0.348431"
                                 z3="0.256047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.678399"
                                 y3="0.22951"
                                 z3="1.222726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995932"
                                 y3="2.935393"
                                 z3="0.602639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.021908"
                                 y3="1.660507"
                                 z3="-0.108561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClFNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.55380319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5361516 0.2969622 0.2634172</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">11  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">12  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">13  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">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">0.74381 1.22407 0.97354 1.01255 1.07924 0.92348 1.80280 1.78739 1.79850 0.22758 0.22847 0.22781 0.92112 0.72924 0.86802 0.97304 0.63078 0.87344 1.13092 0.86137 1.02407 0.90526 1.22856 1.34963 1.37026 0.37237 0.44575 0.48093 1.13243 0.85926 0.97066 0.84049 1.28464 1.05300 1.07596 0.42634 0.25852 0.31736 1.15920 0.83116 0.82774 0.70004 0.96026 1.05281 1.08894 0.12947 0.29448 0.31932 1.17431 0.81433 0.73013 0.61771 0.77443 0.91824 0.94072 0.02976 0.15642 0.19861 1.17432 0.81390 0.75829 0.40479 0.90867 0.91860 0.79459 -0.10924 -0.20295 0.17747 1.17446 0.81396 0.79123 0.25668 0.89509 0.83281 0.79385 0.09970 0.11444 0.11239 1.17430 0.81404 0.74840 0.56754 0.90058 0.94690 0.80227 0.12414 0.24116 0.23773 1.17433 0.81405 0.74955 0.54879 0.93518 0.90789 0.79382 0.19341 0.07426 0.23792 1.17438 0.81415 0.73500 0.74977 0.95793 0.75996 0.91092 0.23208 0.07613 0.17636 1.17444 0.81396 0.78639 0.25556 0.79513 0.90330 0.82745 0.00110 -0.08682 0.16831 1.17440 0.81413 0.75836 0.49488 0.91180 0.93794 0.76708 -0.06470 0.15132 0.21782 1.17432 0.81415 0.75122 0.54047 0.94661 0.89989 0.79783 0.15334 0.09448 0.22823 0.49752 0.24176 0.50755 0.24508 0.49245 0.18163 0.50837 0.20833 0.51666 0.22567 0.50804 0.22188 0.50651 0.20914 0.51694 0.24493 0.51136 0.22704</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4176 1.9441 -0.9975</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6046</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.1375 -83.1877 -84.4894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5604 0.8233 5.2463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1341 -0.9162 -2.2179 10.5604 0.8233 5.2463</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.2707 -27.6876 27.7957 58.8632 -28.1372 27.1567 30.4038 -10.3799 5.9085 -7.0260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3930.8187 -749.0131 -230.1264 365.9386 -89.5471 121.8478 39.7456 -61.3099 16.0486 -799.4963 -705.2815 -176.9255 16.9275 -8.7406 25.4924</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.382427"
                                 y3="1.764281"
                                 z3="-0.132238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.17877"
                                 y3="-1.010533"
                                 z3="-0.098545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.789727"
                                 y3="-2.120998"
                                 z3="0.118943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.844449"
                                 y3="-0.149474"
                                 z3="-0.519794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.180166"
                                 y3="-0.748536"
                                 z3="-0.563181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.581581"
                                 y3="-0.123842"
                                 z3="-0.095502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.724702"
                                 y3="-0.879139"
                                 z3="-0.14913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766366"
                                 y3="-0.900734"
                                 z3="-0.118991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.670235"
                                 y3="1.29027"
                                 z3="0.003946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.162885"
                                 y3="-0.056731"
                                 z3="0.380076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.000254"
                                 y3="-0.240152"
                                 z3="-0.065974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.932726"
                                 y3="1.921743"
                                 z3="0.061466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.120996"
                                 y3="1.158516"
                                 z3="0.020336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.062447"
                                 y3="-1.805214"
                                 z3="-0.254913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.578535"
                                 y3="-0.735809"
                                 z3="-1.595437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.761809"
                                 y3="0.831305"
                                 z3="-0.791407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.698141"
                                 y3="-1.991266"
                                 z3="-0.168227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.23109"
                                 y3="1.909444"
                                 z3="0.076166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.170504"
                                 y3="-0.493556"
                                 z3="0.321254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.799506"
                                 y3="-0.021106"
                                 z3="1.416884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995025"
                                 y3="3.011323"
                                 z3="0.146687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.110053"
                                 y3="1.623408"
                                 z3="0.062284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClFNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.55380319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 8.999712 0.000000 5.297733 5.095724 0.000000 3.202185 6.099020 2.325367 0.000000 2.818757 7.378242 2.839567 1.464546 0.000000 5.311095 3.704862 2.432099 2.462987 3.841836 0.000000 4.512971 4.905493 1.272126 1.386952 2.493551 1.509876 0.000000 6.701502 2.414988 2.842406 3.709855 4.968767 1.416979 2.491344 0.000000 5.076674 4.196906 3.712340 2.944623 4.393625 1.420374 2.583722 2.452980 0.000000 1.904403 8.409639 3.963279 2.488677 1.527765 4.768714 3.574565 6.009778 5.031394 0.000000 7.650236 1.408349 4.235060 4.866757 6.221194 2.421648 3.780280 1.400592 2.788561 7.179357 0.000000 6.320085 3.697102 4.874302 4.346822 5.801917 2.456553 3.866681 2.833128 1.412782 6.416568 2.414466 0.000000 7.529381 2.416153 5.104772 5.163160 6.609234 2.847190 4.355473 2.468793 2.454355 7.393318 1.406521 1.412866 0.000000 3.807715 7.286370 2.324810 2.072475 1.107003 4.016386 2.516715 4.914671 4.856124 2.161335 6.264300 6.240358 6.862537 0.000000 3.006267 7.905185 3.554616 2.123170 1.106532 4.464401 3.202610 5.547528 4.971425 2.169162 6.772400 6.338921 7.147231 1.790804 0.000000 2.858773 6.258027 3.238792 1.021044 2.135350 2.624513 2.100888 3.987496 2.599629 2.815341 4.934726 3.945382 4.960622 2.988431 2.530376 0.000000 7.146939 2.668373 2.507745 4.008210 5.049578 2.176986 2.665963 1.093774 3.443068 6.196345 2.184572 3.926759 3.461387 4.765010 5.608602 4.508494 0.000000 4.159099 5.291847 4.069198 2.682767 4.021277 2.196396 2.840881 3.453261 1.095891 4.406497 3.883625 2.163901 3.435620 4.682401 4.582250 2.063533 4.358577 0.000000 2.434040 9.372963 4.677682 3.447955 2.192872 5.779001 4.487214 6.962743 6.115305 1.099806 8.183853 7.507133 8.459838 2.548789 2.503349 3.822627 7.047057 5.498390 0.000000 2.434580 8.180977 3.892682 2.754895 2.198498 4.635924 3.555706 5.840513 4.867719 1.099219 6.963016 6.202445 7.157877 2.553665 3.103821 3.123358 6.051300 4.272955 1.817485 0.000000 6.504214 4.583035 5.839207 5.017609 6.436074 3.447571 4.756062 3.927729 2.176573 6.883842 3.409956 1.094682 2.171789 6.995594 6.938341 4.443681 5.021276 2.484894 7.978688 6.662254 0.000000 8.495875 2.639742 6.166980 6.240035 7.691854 3.940546 5.448147 3.449206 3.456405 8.447803 2.172778 2.197671 1.093673 7.956181 8.211476 5.986233 4.351589 4.350578 9.522466 8.191490 2.531161 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5775633 0.2800882 0.2411077</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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 25499 LenC2= 4502 LenP2D= 15199.</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= 156 RedAO= T EigKep= 7.98D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22.</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">-1037.23535777209</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.17681640916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058541362937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.36052288269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183706473537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.38031753939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019794656692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44510886796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064791328571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44752575254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002416884579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44790822221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382469669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44799612242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087900218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44799856818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002445754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810667735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108109176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810666442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810672542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810682401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810684138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810684232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810684236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.44810684237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1037.44810684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.034043828215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.103950725113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202615064541e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   939524096 MDV=   864442242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442242 LenY=   864417465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.57711624e-01 7.64868734e-01 -3.92442838e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857559 0.035073096 -0.014672732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047609199 -0.029838888 -0.016600967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007342405 -0.056219158 0.042908305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008552733 -0.005488333 0.004397507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968191 -0.011649333 -0.003336630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010837345 -0.004874195 -0.000436969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002095205 0.048065468 -0.042273600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344257 -0.002653790 0.001291640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006593062 0.007369025 0.000761564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240428 -0.027790245 0.019599545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032067841 0.018206695 0.010600011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060238 0.010510387 0.002875524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003850502 0.003711795 0.000168523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691844 0.010622473 -0.002666870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254248 0.001987969 0.005701977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774295 0.002670390 -0.002432687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001781767 -0.001147961 -0.000474692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215092 0.001508792 0.001020537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002658354 0.000307035 -0.001634910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623807 -0.001998677 -0.004663442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000503417 0.002705933 0.000805447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491140 -0.001078478 -0.000937079</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056219158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016364612</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46538748388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46544547389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057990010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46544549385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541167837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033815480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541107881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000599555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541184222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541191532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541193633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541193641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541193648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46541193649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1037.46541194</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033399415287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.071663473613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186861579715e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   939524096 MDV=   864442242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442242 LenY=   864417465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-100.701785 -24.279869 -18.743783 -14.041911 -10.016245 -10.002481 -9.974083 -9.959422 -9.944177 -9.935306 -9.933951 -9.933882 -9.928177 -9.180449 -7.005934 -6.992931 -6.992387 -1.108557 -0.957998 -0.862386 -0.806514 -0.780762 -0.719138 -0.701063 -0.685349 -0.611633 -0.575397 -0.569570 -0.549356 -0.511543 -0.472181 -0.459039 -0.447309 -0.438308 -0.418798 -0.406048 -0.404576 -0.400444 -0.386150 -0.371510 -0.362130 -0.352853 -0.347424 -0.337131 -0.323517 -0.316608 -0.272820 -0.267672 -0.251113 -0.240293 -0.230949 -0.217551 -0.087989 -0.057410 -0.045626 -0.001628 0.040480 0.051877 0.085598 0.087611 0.093812 0.105411 0.120038 0.123934 0.138941 0.140491 0.158313 0.161203 0.170317 0.193841 0.202737 0.208355 0.227335 0.236333 0.242179 0.252708 0.259485 0.272116 0.282647 0.288830 0.300352 0.316335 0.321338 0.336135 0.345714 0.353365 0.360344 0.364453 0.374227 0.377498 0.388309 0.398415 0.407380 0.416374 0.452810 0.456655 0.468080 0.474096 0.496100 0.526072 0.543269 0.572845 0.588028 0.600190 0.622253 0.625210 0.647090 0.687588 0.697371 0.703046 0.725131 0.753562 0.792972 0.822751 0.837997 0.869384 0.879077 0.890480 0.901251 0.913497 0.937601 0.942161 0.966800 0.983435 1.011681 1.042591 1.047020 1.086926 1.107941 1.120557 1.140403 1.165221 1.212884 1.231962 1.286438 1.382622 1.432756 1.680311 1.922068 5.887983 5.899643 5.912410 8.628172 22.241017 22.462714 22.466530 22.514098 22.575352 22.582520 22.628870 22.657780 22.749075 31.472170 41.549627 52.983494 217.498825</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">137.017163 37.167908 29.117751 22.045572 15.957247 15.957333 15.958046 15.958159 15.954225 15.955782 15.954597 15.955129 15.953258 21.398289 20.480122 20.496904 20.497766 3.668500 2.427129 2.090471 1.571458 2.423674 1.772998 1.764050 2.021490 1.708445 1.698271 1.645882 1.605072 1.613582 1.303182 1.638774 1.602353 1.587659 1.556886 1.335086 1.350064 1.891388 1.510769 1.952435 1.514104 1.735490 1.986032 1.868453 1.620168 2.492488 2.317900 2.309110 1.270530 1.682884 1.966259 2.371419 1.673212 1.554367 2.413861 2.024258 2.295100 1.736136 1.588059 1.272710 1.416306 1.421425 1.584176 1.315879 1.389664 1.254644 1.372025 1.401507 1.300670 1.544186 1.340974 1.721896 1.131531 1.549194 1.328876 1.807421 1.272975 1.422418 1.397899 1.671432 1.512254 1.478220 1.371866 1.878092 1.917504 2.141260 1.475070 1.933979 1.887880 2.268532 1.784279 2.175241 2.195368 2.299735 1.823977 2.674536 1.621571 1.791038 2.238705 2.277729 2.409656 2.401681 3.081374 3.228123 2.127508 2.585839 2.261284 3.048184 2.632336 2.779174 2.693800 2.631450 2.709243 2.901416 2.886862 2.948239 3.073526 3.055729 3.095963 2.950720 2.948800 2.888590 3.051856 3.038658 3.013662 2.885442 2.884051 2.871811 2.921100 2.699643 2.824220 2.692921 2.757391 2.650116 2.686004 3.727978 2.890582 5.159107 6.425627 16.521585 16.543219 16.543846 34.751117 57.409809 57.407791 57.407795 57.404854 57.402405 57.381260 57.391210 57.396677 57.382285 80.074106 105.844809 135.435019 561.687697</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.033399415287D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1299.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 04:40:34 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl F O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.024879 -0.169119 -0.218670 -0.363426 -0.354653 0.361561 0.115378 -0.557062 -0.429206 -0.586678 0.361181 -0.163035 -0.400534 0.260720 0.247370 0.325912 0.283298 0.257674 0.270080 0.284353 0.238133 0.261602</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-10.00248 -9.97408 -9.95942 -9.94418 -9.93531 -9.93395 -9.93388 -9.92818 -9.18045 -7.00593 -6.99293 -6.99239 -1.10856 -0.95800 -0.86239 -0.80651 -0.78076 -0.71914 -0.70106 -0.68535 -0.61163 -0.57540 -0.56957 -0.54936 -0.51154 -0.47218 -0.45904 -0.44731 -0.43831 -0.41880 -0.40605 -0.40458 -0.40044 -0.38615 -0.37151 -0.36213 -0.35285 -0.34742 -0.33713 -0.32352 -0.31661 -0.27282 -0.26767 -0.25111 -0.24029 -0.23095 -0.21755</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl F O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.081083 -0.203082 -0.282576 -0.380181 -0.329232 0.315639 0.181246 -0.495764 -0.367455 -0.554682 0.350231 -0.194824 -0.369945 0.269690 0.248262 0.318082 0.301942 0.223175 0.270762 0.280668 0.237179 0.261948</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.01209187e-01 1.03467094e+00 -1.42280002e-01</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2631 -2.4750 0.2119 13.2774 0.0583 0.9988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.8906 -12.6124 23.1018 61.2395 -33.1648 14.8613 29.5290 -16.7189 4.6952 0.6224</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4319.8330 -857.4952 -130.3783 495.9686 -51.5400 166.4341 -1.3763 -32.3028 -6.1739 -875.2212 -727.4368 -174.8572 0.1441 -1.1113 45.7983</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">-1037.4654119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.146E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.066E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6825488,-1.8400997,0.1575508,9.8714452,0.0433305,0.7425815</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Cl1F1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7012092 1.0346709 -0.14228</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="-4.38242653"
                        y3="1.7642811"
                        z3="-0.13223782">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000613 0.000020515 -0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066440 0.000043692 0.000004734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005169 0.000090677 -0.000021684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011415 0.000041451 0.000023102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014097 -0.000007700 0.000013268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000042027 0.000050885 0.000015110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035667 -0.000144534 0.000008418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028833 -0.000002603 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005812 -0.000001353 -0.000008818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006002 -0.000011215 -0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000089291 -0.000076847 -0.000020628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007336 0.000003117 0.000005256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017252 0.000002612 0.000004894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002664 -0.000004655 -0.000010338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005531 0.000009473 0.000003557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003486 -0.000003461 -0.000016063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015978 -0.000002040 -0.000003214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005534 -0.000007440 0.000008696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000807 0.000000224 0.000006075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000859 -0.000000964 -0.000001134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004401 -0.000001798 0.000001040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001003 0.000001962 -0.000002309</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.17876988"
                        y3="-1.01053333"
                        z3="-0.09854513"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.78972749"
                        y3="-2.12099849"
                        z3="0.11894253"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.84444946"
                        y3="-0.14947415"
                        z3="-0.51979405"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18016568"
                        y3="-0.74853595"
                        z3="-0.56318073"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5815807"
                        y3="-0.12384237"
                        z3="-0.09550201"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.72470216"
                        y3="-0.87913931"
                        z3="-0.14913016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76636623"
                        y3="-0.9007335"
                        z3="-0.11899071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67023473"
                        y3="1.29026985"
                        z3="0.00394566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.16288487"
                        y3="-0.05673087"
                        z3="0.38007634"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00025385"
                        y3="-0.24015225"
                        z3="-0.06597443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.93272647"
                        y3="1.92174337"
                        z3="0.06146551"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.12099556"
                        y3="1.15851608"
                        z3="0.0203358"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.06244664"
                        y3="-1.80521413"
                        z3="-0.25491331"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.57853541"
                        y3="-0.73580882"
                        z3="-1.59543706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.76180899"
                        y3="0.83130514"
                        z3="-0.79140723"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.69814094"
                        y3="-1.99126641"
                        z3="-0.16822749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23108959"
                        y3="1.90944351"
                        z3="0.07616633"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.17050447"
                        y3="-0.49355604"
                        z3="0.32125357"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7995065"
                        y3="-0.02110608"
                        z3="1.41688402"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99502505"
                        y3="3.01132328"
                        z3="0.14668683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11005336"
                        y3="1.62340839"
                        z3="0.06228356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.55380319999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9ClFNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.38243"
                        y3="1.76428"
                        z3="-0.13224"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.17877"
                        y3="-1.01053"
                        z3="-0.09855"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.78973"
                        y3="-2.1210"
                        z3="0.11894"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.84445"
                        y3="-0.14947"
                        z3="-0.51979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18017"
                        y3="-0.74854"
                        z3="-0.56318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.58158"
                        y3="-0.12384"
                        z3="-0.0955"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7247"
                        y3="-0.87914"
                        z3="-0.14913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76637"
                        y3="-0.90073"
                        z3="-0.11899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67024"
                        y3="1.29027"
                        z3="0.00395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.16289"
                        y3="-0.05673"
                        z3="0.38008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00025"
                        y3="-0.24015"
                        z3="-0.06597"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.93273"
                        y3="1.92174"
                        z3="0.06147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1210"
                        y3="1.15852"
                        z3="0.02034"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.06245"
                        y3="-1.80521"
                        z3="-0.25491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.57854"
                        y3="-0.73581"
                        z3="-1.59544"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.76181"
                        y3="0.83131"
                        z3="-0.79141"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.69814"
                        y3="-1.99127"
                        z3="-0.16823"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23109"
                        y3="1.90944"
                        z3="0.07617"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.1705"
                        y3="-0.49356"
                        z3="0.32125"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.79951"
                        y3="-0.02111"
                        z3="1.41688"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99503"
                        y3="3.01132"
                        z3="0.14669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11005"
                        y3="1.62341"
                        z3="0.06228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C9H9ClFNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.55380319999995</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/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/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-26175.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=000265470-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 18.9984033 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000142 0.000046 0.037811 0.013464</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">-2.382556e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">813.9370726082</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.382427"
                                 y3="1.764281"
                                 z3="-0.132238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.17877"
                                 y3="-1.010533"
                                 z3="-0.098545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.789727"
                                 y3="-2.120998"
                                 z3="0.118943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.844449"
                                 y3="-0.149474"
                                 z3="-0.519794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.180166"
                                 y3="-0.748536"
                                 z3="-0.563181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.581581"
                                 y3="-0.123842"
                                 z3="-0.095502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.724702"
                                 y3="-0.879139"
                                 z3="-0.14913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766366"
                                 y3="-0.900734"
                                 z3="-0.118991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.670235"
                                 y3="1.29027"
                                 z3="0.003946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.162885"
                                 y3="-0.056731"
                                 z3="0.380076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.000254"
                                 y3="-0.240152"
                                 z3="-0.065974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.932726"
                                 y3="1.921743"
                                 z3="0.061466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.120996"
                                 y3="1.158516"
                                 z3="0.020336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.062447"
                                 y3="-1.805214"
                                 z3="-0.254913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.578535"
                                 y3="-0.735809"
                                 z3="-1.595437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.761809"
                                 y3="0.831305"
                                 z3="-0.791407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.698141"
                                 y3="-1.991266"
                                 z3="-0.168227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.23109"
                                 y3="1.909444"
                                 z3="0.076166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.170504"
                                 y3="-0.493556"
                                 z3="0.321254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.799506"
                                 y3="-0.021106"
                                 z3="1.416884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995025"
                                 y3="3.011323"
                                 z3="0.146687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.110053"
                                 y3="1.623408"
                                 z3="0.062284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClFNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.55380319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 8.999712 0.000000 5.297733 5.095723 0.000000 3.202185 6.099020 2.325367 0.000000 2.818757 7.378243 2.839568 1.464547 0.000000 5.311095 3.704862 2.432099 2.462986 3.841836 0.000000 4.512971 4.905493 1.272126 1.386952 2.493551 1.509876 0.000000 6.701503 2.414988 2.842405 3.709854 4.968767 1.416979 2.491344 0.000000 5.076675 4.196906 3.712339 2.944623 4.393626 1.420374 2.583722 2.452981 0.000000 1.904403 8.409639 3.963279 2.488677 1.527765 4.768714 3.574565 6.009778 5.031395 0.000000 7.650237 1.408349 4.235060 4.866757 6.221194 2.421648 3.780280 1.400592 2.788560 7.179357 0.000000 6.320085 3.697102 4.874301 4.346821 5.801917 2.456552 3.866680 2.833128 1.412781 6.416568 2.414466 0.000000 7.529382 2.416152 5.104771 5.163160 6.609235 2.847190 4.355474 2.468794 2.454355 7.393319 1.406521 1.412867 0.000000 3.807715 7.286370 2.324811 2.072476 1.107003 4.016387 2.516715 4.914671 4.856124 2.161335 6.264300 6.240357 6.862538 0.000000 3.006267 7.905184 3.554616 2.123170 1.106532 4.464401 3.202610 5.547527 4.971425 2.169162 6.772400 6.338920 7.147231 1.790804 0.000000 2.858774 6.258027 3.238792 1.021044 2.135350 2.624513 2.100888 3.987496 2.599629 2.815341 4.934726 3.945382 4.960623 2.988431 2.530376 0.000000 7.146939 2.668373 2.507745 4.008209 5.049579 2.176986 2.665963 1.093773 3.443067 6.196345 2.184572 3.926758 3.461387 4.765011 5.608601 4.508494 0.000000 4.159099 5.291848 4.069197 2.682767 4.021277 2.196396 2.840881 3.453262 1.095892 4.406497 3.883626 2.163901 3.435621 4.682401 4.582249 2.063533 4.358578 0.000000 2.434039 9.372962 4.677682 3.447955 2.192872 5.779001 4.487214 6.962742 6.115305 1.099806 8.183853 7.507132 8.459838 2.548788 2.503349 3.822626 7.047057 5.498390 0.000000 2.434581 8.180977 3.892681 2.754895 2.198498 4.635924 3.555705 5.840513 4.867719 1.099220 6.963016 6.202443 7.157877 2.553665 3.103821 3.123358 6.051300 4.272955 1.817484 0.000000 6.504215 4.583035 5.839206 5.017609 6.436074 3.447570 4.756061 3.927730 2.176572 6.883842 3.409956 1.094682 2.171789 6.995594 6.938340 4.443681 5.021275 2.484894 7.978688 6.662253 0.000000 8.495876 2.639741 6.166979 6.240034 7.691854 3.940545 5.448146 3.449206 3.456405 8.447802 2.172777 2.197671 1.093672 7.956181 8.211475 5.986232 4.351589 4.350578 9.522465 8.191489 2.531161 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9ClFNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.066875"
                                 y3="1.227209"
                                 z3="-0.03379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.73074"
                                 y3="-0.66931"
                                 z3="-0.030762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.097917"
                                 y3="-2.26809"
                                 z3="0.276436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.352349"
                                 y3="-0.431166"
                                 z3="-0.401387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.621078"
                                 y3="-1.16267"
                                 z3="-0.41266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.062577"
                                 y3="-0.149655"
                                 z3="-0.007451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.161186"
                                 y3="-1.033858"
                                 z3="-0.025183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.319497"
                                 y3="-0.803628"
                                 z3="-0.024773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.008883"
                                 y3="1.268396"
                                 z3="0.053448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.65971"
                                 y3="-0.54762"
                                 z3="0.523835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4808"
                                 y3="-0.020931"
                                 z3="-0.004265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.201623"
                                 y3="2.025149"
                                 z3="0.07888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.460463"
                                 y3="1.384631"
                                 z3="0.043521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.394333"
                                 y3="-2.193221"
                                 z3="-0.077986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.028408"
                                 y3="-1.21858"
                                 z3="-1.439971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.371757"
                                 y3="0.545089"
                                 z3="-0.699849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.361307"
                                 y3="-1.896427"
                                 z3="-0.044295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.05035"
                                 y3="1.795404"
                                 z3="0.120209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.618565"
                                 y3="-1.085156"
                                 z3="0.488851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.29203"
                                 y3="-0.447021"
                                 z3="1.554842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.154354"
                                 y3="3.117396"
                                 z3="0.134469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.397859"
                                 y3="1.947746"
                                 z3="0.061121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClFNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.55380319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5775636 0.2800882 0.2411077</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= 5050 NPrTT= 25499 LenC2= 4502 LenP2D= 15199.</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= 156 RedAO= T EigKep= 7.98D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22.</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">-1037.25680804259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.11585555044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140952492151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.35637499084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240519440395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.41176649041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055391499572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46159488553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049828395119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46489446566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003299580133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46534220363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447737972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46542597518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083771548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46543072965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004754471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540877207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021957584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540814922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000622846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540904626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000897043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540905604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540912055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540912316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540912327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.46540912327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1037.46540912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033399305453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.071663182721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186861395537e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   939524096 MDV=   864441986</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441986 LenY=   864417209</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523716 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=76929937.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 2.73D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 8.39D+01 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 4.34D-01 8.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.94D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 3.98D-08 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 3.58D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 8.89D-16 4.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 323 with 69 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 114.35 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">158.144 2.588 127.456 3.266 -3.236 57.452</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">263.351 -13.689 278.846 10.075 -16.040 88.572</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">PT787.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 04:43:58 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.70180 -24.27987 -18.74378 -14.04191 -10.01625 -10.00248 -9.97409 -9.95942 -9.94418 -9.93531 -9.93395 -9.93388 -9.92818 -9.18046 -7.00595 -6.99294 -6.99240 -1.10856 -0.95800 -0.86239 -0.80651 -0.78077 -0.71914 -0.70106 -0.68535 -0.61164 -0.57540 -0.56957 -0.54936 -0.51154 -0.47218 -0.45904 -0.44731 -0.43831 -0.41880 -0.40605 -0.40458 -0.40044 -0.38615 -0.37151 -0.36213 -0.35285 -0.34742 -0.33713 -0.32352 -0.31661 -0.27283 -0.26767 -0.25111 -0.24029 -0.23095 -0.21755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.08799 -0.05741 -0.04563 -0.00163 0.04048 0.05188 0.08560 0.08762 0.09382 0.10541 0.12004 0.12393 0.13894 0.14049 0.15831 0.16121 0.17032 0.19384 0.20274 0.20836 0.22737 0.23633 0.24218 0.25269 0.25951 0.27212 0.28265 0.28883 0.30035 0.31633 0.32134 0.33613 0.34570 0.35337 0.36034 0.36444 0.37423 0.37749 0.38831 0.39841 0.40738 0.41639 0.45279 0.45665 0.46808 0.47410 0.49608 0.52607 0.54326 0.57283 0.58798 0.60018 0.62226 0.62521 0.64708 0.68756 0.69737 0.70301 0.72511 0.75356 0.79297 0.82275 0.83798 0.86938 0.87907 0.89047 0.90125 0.91349 0.93760 0.94216 0.96679 0.98343 1.01169 1.04257 1.04702 1.08692 1.10794 1.12056 1.14040 1.16523 1.21289 1.23197 1.28644 1.38264 1.43276 1.68031 1.92206 5.88796 5.89963 5.91237 8.62815 22.24102 22.46271 22.46653 22.51410 22.57535 22.58252 22.62887 22.65778 22.74907 31.47216 41.54963 52.98350 217.49881</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl F O N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.081107 -0.203073 -0.282614 -0.380223 -0.329235 0.315604 0.181305 -0.495763 -0.367407 -0.554608 0.350276 -0.194837 -0.370015 0.269672 0.248257 0.318102 0.301923 0.223178 0.270767 0.280661 0.237181 0.261955</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl F O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.081107 -0.203073 -0.282614 -0.062121 0.188694 0.315604 0.181305 -0.193840 -0.144229 -0.003180 0.350276 0.042344 -0.108060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.03462209e-01 9.54416536e-01 -1.61055098e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58143793e+02 2.58825841e+00 1.27455932e+02 3.26649901e+00 -3.23616888e+00 5.74524597e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7681 -0.0030 -0.0006 0.0014 1.0572 8.3079 22.4045 41.3610 53.0407</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">22.1924 41.3322 53.0264 85.8495 134.0185 171.9049 226.6905 245.4262 280.6443 339.2483 385.3133 417.7810 448.5449 481.2846 516.1718 546.1957 589.9256 603.7195 652.5524 678.7013 730.8878 762.9347 797.7413 826.8330 896.1026 911.8955 921.0576 972.1574 980.2796 987.7386 1017.0473 1076.3723 1086.6887 1125.6422 1159.5521 1182.2005 1192.2950 1226.9117 1262.2090 1288.5916 1299.2147 1363.2868 1390.9469 1428.6539 1440.6173 1453.8451 1466.3367 1500.9019 1577.8114 1606.2319 1616.3016 2994.5482 3052.3533 3067.5746 3131.6532 3155.5773 3156.9059 3177.0016 3181.5525 3557.6424</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">7.5293 10.2260 6.4677 3.3737 6.8470 4.7632 5.1933 9.1806 3.9863 2.6653 7.5558 3.6062 3.0782 4.4908 5.8199 5.1133 2.6306 1.5364 6.8241 2.7860 2.9837 4.5790 1.6398 2.2959 1.4204 2.8519 1.5371 1.3568 2.3491 5.7620 1.6159 2.0083 1.6816 2.3242 1.3454 1.2024 2.3285 1.2936 1.8857 1.3248 1.4047 1.3564 9.7082 2.9619 1.1046 1.1088 2.2558 2.1585 6.9920 7.3447 6.9394 1.0593 1.0972 1.0619 1.0884 1.1121 1.0927 1.0928 1.0978 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0022 0.0103 0.0107 0.0146 0.0725 0.0829 0.1572 0.3258 0.1850 0.1807 0.6609 0.3709 0.3649 0.6129 0.9136 0.8988 0.5394 0.3299 1.7121 0.7561 0.9391 1.5703 0.6149 0.9248 0.6720 1.3973 0.7683 0.7555 1.3300 3.3121 0.9848 1.3709 1.1700 1.7351 1.0658 0.9901 1.9503 1.1473 1.7700 1.2961 1.3970 1.4853 11.0664 3.5618 1.3506 1.3809 2.8577 2.8649 10.2556 11.1645 10.6811 5.5968 6.0228 5.8873 6.2889 6.5244 6.4159 6.4985 6.5470 8.0331</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.5127 1.9216 10.6571 2.2247 3.2127 4.9239 0.7606 4.4838 1.5644 15.2479 12.5909 3.0255 5.2714 1.6472 5.6166 15.5318 26.7749 96.1526 3.0771 14.7349 59.6242 8.1487 41.0864 45.5240 0.9794 30.9478 21.1782 0.4102 18.4522 0.3907 1.3154 3.8648 8.4225 13.5789 1.2629 0.6539 20.4615 25.2863 153.1899 13.3324 98.2874 4.7547 1.0998 4.8832 8.7154 46.3154 119.4399 253.0495 165.9985 33.8839 6.8478 45.0721 6.0037 23.4408 8.4379 13.7028 10.9108 3.8460 5.7425 23.0406</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 -0.02 0.21 -0.01 -0.04 0.33 -0.02 0.04 -0.10 -0.01 0.03 -0.15 -0.01 0.03 -0.13 -0.01 0.03 -0.11 -0.01 0.03 -0.12 -0.02 0.01 0.09 0.01 0.04 -0.28 0.05 -0.07 0.00 0.00 -0.01 0.12 0.02 0.02 -0.26 0.02 -0.01 -0.05 0.02 -0.01 -0.25 -0.08 0.13 -0.11 -0.02 0.03 -0.12 -0.04 0.00 0.22 0.02 0.07 -0.44 0.06 -0.08 0.02 0.13 -0.18 -0.01 0.04 0.03 -0.39 0.02 -0.02 -0.02 0.36 0.12 0.06 -0.05 0.15 -0.02 -0.06 -0.08 0.18 -0.01 -0.18 -0.22 -0.05 -0.10 -0.09 -0.08 -0.08 -0.02 -0.05 -0.12 -0.01 -0.04 0.00 -0.02 -0.17 -0.08 0.02 0.08 0.03 -0.02 -0.09 0.07 0.00 -0.22 -0.01 0.04 -0.18 0.07 0.02 -0.10 -0.10 -0.07 -0.14 -0.10 -0.06 0.03 -0.22 -0.34 0.03 0.00 -0.03 -0.21 -0.15 0.04 -0.01 0.18 0.02 0.15 -0.06 -0.04 -0.29 -0.01 0.06 -0.22 0.13 0.04 -0.07 -0.06 0.07 -0.01 -0.06 -0.13 -0.10 0.13 0.36 0.05 0.05 -0.18 0.05 0.06 -0.26 0.01 0.04 0.08 -0.02 0.08 0.11 -0.01 0.00 0.03 0.04 0.04 0.08 0.04 -0.10 -0.16 0.01 -0.03 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               <property>
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                        <array dataType="xsd:double" id="a1.43" size="3">0.000000119 0.000028342 -0.000000927</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.17877"
                        y3="-1.010533"
                        z3="-0.098545"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.789727"
                        y3="-2.120998"
                        z3="0.118943"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.844449"
                        y3="-0.149474"
                        z3="-0.519794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.180166"
                        y3="-0.748536"
                        z3="-0.563181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.581581"
                        y3="-0.123842"
                        z3="-0.095502"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.724702"
                        y3="-0.879139"
                        z3="-0.14913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.766366"
                        y3="-0.900734"
                        z3="-0.118991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.670235"
                        y3="1.29027"
                        z3="0.003946"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.162885"
                        y3="-0.056731"
                        z3="0.380076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.000254"
                        y3="-0.240152"
                        z3="-0.065974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.932726"
                        y3="1.921743"
                        z3="0.061466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.120996"
                        y3="1.158516"
                        z3="0.020336"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.062447"
                        y3="-1.805214"
                        z3="-0.254913"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.578535"
                        y3="-0.735809"
                        z3="-1.595437"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.761809"
                        y3="0.831305"
                        z3="-0.791407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.698141"
                        y3="-1.991266"
                        z3="-0.168227"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23109"
                        y3="1.909444"
                        z3="0.076166"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.170504"
                        y3="-0.493556"
                        z3="0.321254"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.799506"
                        y3="-0.021106"
                        z3="1.416884"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.995025"
                        y3="3.011323"
                        z3="0.146687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.110053"
                        y3="1.623408"
                        z3="0.062284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.55380319999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClFNO/c10-4-5-12-9(13)7-2-1-3-8(11)6-7/h1-3,6,12H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,10,5,8,6,11,7,1,2,4,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClFO1NCC3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s6;s6;s1s5;s2s8;s9;s11s12;s5;s5;s4;s8;s9;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
