<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="F"
                        id="a1"
                        x3="-1.26298"
                        y3="-2.74271"
                        z3="-0.09419"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.52575"
                        y3="-1.49069"
                        z3="1.03159"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.54685"
                        y3="-1.39718"
                        z3="-1.07941"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.00309"
                        y3="0.74706"
                        z3="0.00737"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.54935"
                        y3="-1.43923"
                        z3="-0.08319"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.28378"
                        y3="1.4140"
                        z3="0.09981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.65349"
                        y3="-0.41224"
                        z3="0.00305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9784"
                        y3="0.98393"
                        z3="0.06799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69323"
                        y3="-0.79635"
                        z3="-0.02718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72217"
                        y3="0.15068"
                        z3="0.00451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08883"
                        y3="1.93698"
                        z3="0.09966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40314"
                        y3="1.52765"
                        z3="0.06855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6982"
                        y3="-1.47417"
                        z3="-0.03362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65935"
                        y3="2.84064"
                        z3="0.16658"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.11029"
                        y3="-0.31119"
                        z3="-0.02964"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97353"
                        y3="-1.85856"
                        z3="-0.07684"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.13593"
                        y3="2.99967"
                        z3="0.14893"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.21966"
                        y3="2.25885"
                        z3="0.09279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.06371"
                        y3="0.76742"
                        z3="0.07885"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26659"
                        y3="3.32107"
                        z3="1.08202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.75879"
                        y3="2.93716"
                        z3="0.18169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.28429"
                        y3="3.40031"
                        z3="-0.71045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.94683"
                        y3="0.43521"
                        z3="-0.01576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8F3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.09700959999992</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/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/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-24499.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=000284564.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 13 13 15 23 15 8 14 19 8 9 13 11 10 16 12 15 12 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3425 1.349 1.349 1.385 0.9942 1.2117 1.3748 1.4768 1.0133 1.4349 1.4007 1.4901 1.4312 1.3988 1.0997 1.4149 1.4633 1.3769 1.0873 1.0963 1.1059 1.1038 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">15 8 8 14 8 8 9 6 6 7 7 7 10 9 9 12 8 8 12 10 10 11 1 1 1 2 2 3 6 6 6 20 20 21 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 14 19 19 9 13 13 7 11 11 10 16 16 12 15 15 12 17 17 11 18 18 2 3 7 3 7 7 20 21 22 21 22 22 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.8141 123.0069 122.0556 114.9375 119.044 122.3948 118.5612 121.3608 119.9491 118.6901 121.4043 120.7238 117.8718 119.6076 118.9183 121.4742 120.8855 119.8476 119.2668 120.3685 118.8253 120.8062 102.881 102.8789 116.5651 103.116 114.7964 114.8004 111.5167 109.7802 111.5177 107.7234 108.43 107.7228 118.6157 111.6961 129.6882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">23 23 14 14 19 19 8 8 8 19 19 19 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 16 16 9 9 15 15 9 9 12 12 8 8 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 15 8 8 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 10 7 11 7 11 20 21 22 20 21 22 6 11 6 11 10 16 10 16 1 2 3 1 2 3 12 17 12 17 12 15 12 15 11 18 11 18 4 5 4 5 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.0006 -179.999 -179.9989 -0.0004 0.0001 179.9986 -60.6868 -179.9964 60.6941 119.3142 0.0046 -119.3049 179.9985 -0.0001 -0.0034 179.998 -0.0043 179.9957 179.9975 -0.0025 179.9912 -59.6411 59.6231 -0.0107 120.357 -120.3788 -179.9946 0.005 0.004 -179.9964 0.0048 -179.9965 -179.9953 0.0035 -0.0007 -179.9993 -179.9994 0.002 179.9583 -0.0399 -0.043 179.9588 -0.0037 179.9949 179.9967 -0.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 29742 LenC2= 5131 LenP2D= 17613.</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= 166 RedAO= T EigKep= 4.46D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 6 out of a maximum of 116</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="63">0.00675 0.00878 0.01216 0.01251 0.01456 0.01477 0.01680 0.01759 0.01839 0.01890 0.01965 0.02013 0.02057 0.02082 0.02092 0.02196 0.07040 0.07412 0.09808 0.10126 0.15466 0.15984 0.16000 0.16000 0.16001 0.16015 0.16033 0.16107 0.19259 0.22341 0.22436 0.23242 0.24064 0.24887 0.25000 0.25000 0.25246 0.25690 0.25990 0.33034 0.33035 0.33266 0.33558 0.33905 0.34107 0.34352 0.35123 0.36199 0.36963 0.39043 0.41023 0.42136 0.44753 0.44849 0.45317 0.47227 0.48396 0.48821 0.50590 0.51563 0.52866 0.55270 0.96025</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84073138D-06.</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">0.00092924 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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:double" dictRef="g:lastval" size="106">2.64892 2.71887 2.71853 2.66332 1.87900 2.37555 2.60588 2.76810 1.92661 2.73183 2.65435 2.81948 2.70563 2.67368 2.06799 2.68626 2.78909 2.64345 2.06487 2.06668 2.09258 2.08114 2.09246 1.88947 2.16058 2.07378 2.04882 2.10587 2.09273 2.08458 2.12274 2.10999 2.05046 2.11085 2.10201 2.07032 2.07469 2.06881 2.13969 2.11442 2.08454 2.08423 2.11008 2.07477 2.09834 1.85341 1.85326 1.99344 1.80482 1.97172 1.97203 1.95021 1.89957 1.95039 1.88513 1.89123 1.88513 2.11596 1.96343 2.20379 -0.00028 -3.14103 3.13944 -0.00161 0.00256 -3.13849 -1.05929 -3.13956 1.06323 2.07765 -0.00262 -2.08301 -3.14037 0.00069 0.00246 -3.13966 -0.00024 -3.14151 3.14012 -0.00115 -3.13421 -1.01333 1.02807 0.00861 2.12948 -2.11230 3.14039 -0.00068 -0.00068 3.14144 -0.00025 -3.14115 3.14103 0.00013 0.00027 -3.14153 3.14114 -0.00066 -3.14156 0.00092 0.00075 -3.13995 0.00021 -3.14117 3.14127 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">-0.00072 0.00010 0.00002 0.00010 -0.00007 -0.00013 0.00008 0.00007 -0.00003 0.00011 -0.00004 0.00042 -0.00002 -0.00006 0.00006 0.00015 0.00022 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00004 -0.00004 -0.00006 0.00025 -0.00019 0.00022 -0.00024 0.00002 0.00009 -0.00006 -0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00005 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00010 0.00006 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00018 -0.00008 -0.00009 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">-0.00021 0.00028 0.00027 -0.00011 0.00000 0.00000 -0.00009 -0.00002 0.00000 0.00010 0.00006 -0.00035 -0.00001 -0.00003 -0.00001 -0.00003 -0.00012 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00009 0.00001 -0.00004 0.00011 -0.00008 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00016 -0.00011 -0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00002 -0.00002 -0.00002 -0.00009 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00008 0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00006 0.00001 0.00000 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00009 0.00018 0.00000 0.00013 0.00022 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">-0.00182 0.00022 0.00007 0.00004 -0.00017 -0.00029 0.00012 0.00030 -0.00006 -0.00001 -0.00001 0.00098 0.00004 -0.00023 0.00020 0.00037 0.00056 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00056 0.00025 0.00018 -0.00043 -0.00033 0.00073 -0.00040 0.00019 -0.00035 0.00016 0.00041 -0.00027 -0.00013 -0.00018 -0.00004 0.00021 0.00002 -0.00022 0.00020 -0.00009 -0.00011 0.00019 0.00014 0.00019 -0.00013 0.00023 -0.00021 -0.00017 -0.00002 -0.00020 -0.00009 0.00010 0.00013 0.00010 0.00062 -0.00032 -0.00029 0.00127 -0.00140 0.00019 0.00013 0.00103 0.00097 -0.00014 -0.00012 -0.00005 -0.00096 -0.00095 -0.00088 0.00012 0.00017 0.00048 0.00053 -0.00012 -0.00004 -0.00047 -0.00039 0.00078 0.00071 0.00075 0.00113 0.00106 0.00110 -0.00009 -0.00003 -0.00014 -0.00008 0.00002 0.00005 -0.00006 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00137 -0.00146 0.00141 -0.00143 0.00005 0.00003 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">-0.00204 0.00050 0.00034 -0.00007 -0.00016 -0.00029 0.00003 0.00028 -0.00006 0.00009 0.00005 0.00063 0.00003 -0.00026 0.00019 0.00035 0.00044 -0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00054 0.00014 0.00028 -0.00042 -0.00037 0.00084 -0.00047 0.00025 -0.00040 0.00016 0.00042 -0.00025 -0.00017 -0.00018 0.00002 0.00016 0.00003 -0.00019 0.00016 -0.00006 -0.00010 0.00016 0.00013 0.00018 0.00003 0.00012 -0.00023 -0.00019 -0.00002 -0.00015 -0.00009 0.00008 0.00011 0.00008 0.00053 -0.00028 -0.00025 0.00128 -0.00140 0.00017 0.00013 0.00110 0.00105 -0.00009 -0.00009 -0.00003 -0.00100 -0.00100 -0.00094 0.00013 0.00017 0.00053 0.00057 -0.00011 -0.00004 -0.00050 -0.00043 0.00087 0.00089 0.00075 0.00126 0.00128 0.00114 -0.00010 -0.00004 -0.00014 -0.00008 0.00001 0.00005 -0.00006 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00138 -0.00145 0.00142 -0.00141 0.00004 0.00003 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">2.64688 2.71937 2.71887 2.66324 1.87884 2.37525 2.60591 2.76838 1.92655 2.73192 2.65439 2.82011 2.70566 2.67342 2.06819 2.68661 2.78954 2.64339 2.06488 2.06666 2.09257 2.08115 2.09244 1.89001 2.16072 2.07405 2.04840 2.10550 2.09357 2.08411 2.12298 2.10959 2.05061 2.11127 2.10176 2.07015 2.07451 2.06883 2.13985 2.11445 2.08434 2.08439 2.11002 2.07467 2.09850 1.85354 1.85344 1.99347 1.80494 1.97150 1.97183 1.95019 1.89942 1.95030 1.88521 1.89134 1.88521 2.11649 1.96315 2.20354 0.00100 3.14076 3.13961 -0.00148 0.00366 -3.13743 -1.05938 -3.13964 1.06321 2.07665 -0.00362 -2.08395 -3.14024 0.00086 0.00299 -3.13910 -0.00035 -3.14155 3.13962 -0.00158 -3.13334 -1.01245 1.02882 0.00987 2.13076 -2.11116 3.14029 -0.00071 -0.00081 3.14136 -0.00024 -3.14110 3.14097 0.00011 0.00029 -3.14150 3.14112 -0.00067 -3.14018 -0.00053 0.00217 -3.14137 0.00025 -3.14114 3.14126 -0.00013</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">0.000718 0.000105 0.003807 0.000929</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.617126e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 13 13 15 23 15 8 14 19 8 9 13 11 10 16 12 15 12 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4017 1.4388 1.4386 1.4094 0.9943 1.2571 1.379 1.4648 1.0195 1.4456 1.4046 1.492 1.4318 1.4148 1.0943 1.4215 1.4759 1.3989 1.0927 1.0936 1.1073 1.1013 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">15 8 8 14 8 8 9 6 6 7 7 7 10 9 9 12 8 8 12 10 10 11 1 1 1 2 2 3 6 6 6 20 20 21 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 14 19 19 9 13 13 7 11 11 10 16 16 12 15 15 12 17 17 11 18 18 2 3 7 3 7 7 20 21 22 21 22 22 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">108.2584 123.7921 118.8186 117.3887 120.6576 119.9047 119.4377 121.6239 120.8935 117.4826 120.9428 120.4364 118.6208 118.8708 118.5342 122.595 121.1475 119.4351 119.4174 120.8986 118.8753 120.2261 106.1927 106.184 114.2155 103.4087 112.9714 112.989 111.7387 108.8375 111.7494 108.0098 108.3596 108.0102 121.2357 112.4963 126.268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">23 23 14 14 19 19 8 8 8 19 19 19 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 16 16 9 9 15 15 9 9 12 12 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">15 15 8 8 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">5 10 7 11 7 11 20 21 22 20 21 22 6 11 6 11 10 16 10 16 1 2 3 1 2 3 12 17 12 17 12 15 12 15 11 18 11 18 4 5 4 5 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.016 180.0321 179.8764 -0.0922 0.1466 -179.822 -60.6927 -179.8834 60.9188 119.0407 -0.1501 -119.3478 -179.9298 0.0398 0.1409 -179.8894 -0.0139 -179.9954 179.9157 -0.0658 -179.5768 -58.0598 58.9041 0.4931 122.0101 -121.026 179.9311 -0.0387 -0.0388 179.9914 -0.0143 -179.9746 179.9676 0.0073 0.0155 -179.9966 179.9741 -0.038 -179.9983 0.0526 0.0429 -179.9061 0.0118 -179.976 179.9816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-1.262978"
                                 y3="-2.742712"
                                 z3="-0.094188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.525749"
                                 y3="-1.490694"
                                 z3="1.031594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.546854"
                                 y3="-1.397182"
                                 z3="-1.079407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.003092"
                                 y3="0.747062"
                                 z3="0.007372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.549345"
                                 y3="-1.439226"
                                 z3="-0.083192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.283784"
                                 y3="1.413996"
                                 z3="0.09981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.653486"
                                 y3="-0.41224"
                                 z3="0.003045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.978403"
                                 y3="0.983927"
                                 z3="0.06799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.693229"
                                 y3="-0.796351"
                                 z3="-0.027179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.722167"
                                 y3="0.150683"
                                 z3="0.004506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.088829"
                                 y3="1.936977"
                                 z3="0.099656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.403136"
                                 y3="1.527648"
                                 z3="0.068553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.698199"
                                 y3="-1.474167"
                                 z3="-0.033615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.659348"
                                 y3="2.840641"
                                 z3="0.166576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.110292"
                                 y3="-0.31119"
                                 z3="-0.029638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.973526"
                                 y3="-1.858562"
                                 z3="-0.076844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.13593"
                                 y3="2.999671"
                                 z3="0.148927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.219663"
                                 y3="2.258853"
                                 z3="0.092786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.063708"
                                 y3="0.767415"
                                 z3="0.078854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.266585"
                                 y3="3.321071"
                                 z3="1.082016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.75879"
                                 y3="2.937159"
                                 z3="0.181693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.284289"
                                 y3="3.400312"
                                 z3="-0.710453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.946826"
                                 y3="0.435209"
                                 z3="-0.015764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8F3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.09700959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/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">0.8439884 0.4101443 0.2899621</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08022 -0.06696 0.00309 0.03485 0.04381 0.06421 0.07010 0.08546 0.09458 0.10049 0.12759 0.14013 0.14317 0.14988 0.15586 0.16416 0.17568 0.17943 0.19865 0.21372 0.22072 0.23506 0.24545 0.24688 0.25691 0.27007 0.27621 0.27937 0.29951 0.30066 0.30886 0.31889 0.34402 0.35312 0.36618 0.37246 0.37322 0.37757 0.39647 0.40141 0.41435 0.42761 0.44021 0.44564 0.48214 0.48913 0.50161 0.51123 0.53396 0.54027 0.58246 0.61276 0.62301 0.63207 0.66063 0.66106 0.68310 0.70201 0.72923 0.75363 0.77749 0.78728 0.79890 0.82065 0.83124 0.84046 0.87792 0.89178 0.89235 0.91865 0.93216 0.95961 0.96412 1.00980 1.01496 1.03142 1.03382 1.05088 1.07913 1.10773 1.11169 1.13129 1.14603 1.18698 1.20465 1.23720 1.29091 1.35451 1.45051 1.48204 1.57499 1.73801 1.79758 1.92735 2.23062 22.21066 22.39962 22.49182 22.52080 22.55953 22.60392 22.66763 22.72994 22.78275 31.50166 41.46890 41.55999 52.91562 52.97553 53.07876</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166</array>
                     <array dataType="xsd:string"
                            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">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   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">10  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">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  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">15  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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="166">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="166">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.13094 0.86127 1.02864 0.89399 1.40229 1.13171 1.41482 0.47387 0.30037 0.49449 1.13095 0.86129 1.02663 0.89908 1.29405 1.41377 1.24057 0.40985 0.50078 0.37091 1.13095 0.86129 1.02662 0.89909 1.28820 1.41596 1.24423 0.40580 0.50064 0.37511 1.13229 0.85948 0.94614 0.88220 1.00336 1.19390 1.27271 0.22837 0.41508 0.52618 1.13244 0.85924 0.97073 0.83819 1.26896 1.11277 1.03212 0.40656 0.23997 0.36991 1.15904 0.83128 0.81206 0.73128 0.96787 0.95884 1.20348 0.13638 0.13118 0.47235 1.17414 0.81403 0.74127 0.39920 0.90799 0.87384 0.89291 -0.05658 -0.10903 0.25778 1.17441 0.81392 0.77016 0.32924 0.85994 0.93305 0.77297 -0.04520 -0.15308 0.17567 1.17437 0.81388 0.75025 0.62960 0.92051 0.97432 0.72213 0.12469 0.20402 0.20748 1.17422 0.81399 0.74948 0.40913 0.89330 0.92346 0.84219 -0.06939 -0.26084 0.24368 1.17427 0.81408 0.74683 0.51535 0.91535 0.93127 0.81139 0.00247 0.14173 0.27713 1.17440 0.81392 0.75577 0.58033 0.95699 0.93664 0.71752 0.09146 0.10644 0.20529 1.17463 0.81375 0.82138 0.26222 0.82742 0.83540 0.72075 0.11785 0.11036 0.08392 1.17425 0.81442 0.73256 0.70548 0.94739 0.78129 0.95766 0.23015 0.08759 0.21029 1.17454 0.81383 0.80660 0.18445 0.90784 0.83442 0.74655 0.14118 0.11754 0.16937 0.50501 0.20079 0.51812 0.22950 0.50934 0.20861 0.49533 0.17009 0.51037 0.24837 0.51069 0.25534 0.51037 0.24836 0.47068 0.14570</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8083 5.6554 0.2669</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4727 -83.6301 -88.6205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5264 -0.3612 0.3537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1018 -1.0557 -6.0461 -4.5264 -0.3612 0.3537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.0057 26.9365 -5.1009 -25.0497 50.9329 0.9500 5.8466 -7.3856 0.8647 -2.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2157.0119 -1293.6499 -158.8689 58.4530 9.5719 -3.1653 -22.7403 13.9459 -27.5195 -710.8277 -493.2355 -256.4821 -9.3168 3.5709 4.5126</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="F"
                                 id="a1"
                                 x3="-1.222024"
                                 y3="-2.754988"
                                 z3="-0.08594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.580542"
                                 y3="-1.375496"
                                 z3="1.102005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.588005"
                                 y3="-1.288434"
                                 z3="-1.154516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.088386"
                                 y3="0.741521"
                                 z3="0.006991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.533213"
                                 y3="-1.513899"
                                 z3="-0.087313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.298192"
                                 y3="1.411653"
                                 z3="0.100032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.627808"
                                 y3="-0.400081"
                                 z3="0.003336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.982533"
                                 y3="0.999855"
                                 z3="0.067968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.719237"
                                 y3="-0.796959"
                                 z3="-0.026937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.760579"
                                 y3="0.160334"
                                 z3="0.004655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.086622"
                                 y3="1.951648"
                                 z3="0.098463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.42311"
                                 y3="1.539767"
                                 z3="0.067616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.699048"
                                 y3="-1.437952"
                                 z3="-0.033386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.711064"
                                 y3="2.815431"
                                 z3="0.168085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.157182"
                                 y3="-0.315737"
                                 z3="-0.030118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.983664"
                                 y3="-1.857734"
                                 z3="-0.075945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.145257"
                                 y3="3.018332"
                                 z3="0.147172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.227982"
                                 y3="2.279795"
                                 z3="0.091982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.034432"
                                 y3="0.706707"
                                 z3="0.079633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.334537"
                                 y3="3.309702"
                                 z3="1.084673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.811256"
                                 y3="2.862154"
                                 z3="0.183479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.356218"
                                 y3="3.390464"
                                 z3="-0.709127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.002943"
                                 y3="0.352218"
                                 z3="-0.019711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8F3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.09700959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.271515 0.000000 2.271242 2.258212 0.000000 6.358825 7.082049 7.074179 0.000000 4.914527 6.229898 6.217641 2.324657 0.000000 4.307392 2.975210 2.991380 6.422314 6.526809 0.000000 2.430360 2.443702 2.443802 4.852396 4.308468 2.466154 0.000000 3.765619 3.043872 3.050946 5.077861 5.170593 1.378972 1.445624 0.000000 2.757871 3.535216 3.528573 3.703949 2.904498 3.741519 1.404620 2.476604 0.000000 4.171717 4.733738 4.727873 2.399265 2.440030 4.248355 2.453254 2.869402 1.414850 0.000000 4.888659 4.380725 4.384258 4.181732 4.891167 2.445187 2.459693 1.431759 2.823255 2.453515 0.000000 5.046309 5.059442 5.057803 2.782906 3.715025 3.723648 2.823722 2.465487 2.442267 1.421508 1.398856 0.000000 1.401748 1.438765 1.438586 6.184345 5.233090 2.914965 1.492006 2.542945 2.501802 3.811165 3.833457 4.315656 0.000000 5.771597 4.295708 4.313482 7.110525 7.602586 1.464816 3.834920 2.508815 4.985414 5.203060 2.928825 4.327679 4.376760 0.000000 5.013033 5.943590 5.934440 1.409366 1.257085 5.723804 3.786077 4.344842 2.484988 1.475925 3.819150 2.541545 4.984210 6.654307 0.000000 2.381223 3.784664 3.774153 4.049976 2.572654 4.635778 2.174369 3.471665 1.094334 2.163952 3.917460 3.428810 2.715690 5.962300 2.665340 0.000000 5.877498 5.113515 5.119535 4.809080 5.841852 2.686776 3.455298 2.186676 3.915879 3.438121 1.092682 2.156910 4.722852 2.573902 4.696121 5.010016 0.000000 6.106000 6.123985 6.122070 2.415494 4.015954 4.608686 3.917285 3.456332 3.428829 2.172143 2.166366 1.093642 5.409152 4.968588 2.759548 4.323849 2.486111 0.000000 3.910955 2.363648 2.388097 7.123273 6.934906 1.019517 2.650026 2.072766 4.045046 4.826621 3.360240 4.534735 2.528949 2.135206 6.276426 4.769240 3.700743 5.492518 0.000000 6.276024 4.691684 5.120651 7.000778 7.685777 2.138557 4.224299 2.863040 5.236972 5.277777 2.946002 4.276329 4.918752 1.107344 6.674245 6.249790 2.399323 4.781498 2.876724 0.000000 6.191041 4.507330 4.529234 8.181233 8.553618 2.097684 4.561685 3.388683 5.827413 6.194929 4.003711 5.400067 4.795765 1.101292 7.661837 6.733194 3.669504 6.067941 2.293511 1.786939 0.000000 6.280234 5.103420 4.705760 7.004473 7.689267 2.138643 4.226492 2.864593 5.240068 5.281216 2.947857 4.279221 4.919562 1.107285 6.677916 6.252944 2.400016 4.784376 2.878310 1.795748 1.786895 0.000000 6.957681 7.858274 7.848694 0.994326 2.376356 7.378571 5.680830 6.021050 4.435177 3.248128 5.171300 3.772678 6.936972 8.099912 1.962933 4.587118 5.799998 3.380597 8.045802 7.987802 9.166851 7.991463 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8448496 0.3995071 0.2866486</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 29742 LenC2= 5121 LenP2D= 17547.</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= 166 RedAO= T EigKep= 4.76D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-851.259616792936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.251345040483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008271752453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.469998986287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218653945804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.426246970799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043752015488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.535225355062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108978384263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544369290707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009143935645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544938392582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569101875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.545116185697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177793115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.545129238784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013053087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894037805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000235200979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894113276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894199745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894327672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894342170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894343398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894343513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894343507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.544894343510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-851.544894344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.487292624513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.046228115972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324413551738e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   402653184 MDV=   306479338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479338 LenY=   306451341</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=  13861 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">-7.11427436e-01 2.22498667e+00 1.05011775e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043022494 -0.055094601 -0.002854940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039720516 0.015316277 0.065459227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041030600 0.021029082 -0.063047985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012101854 0.028776819 0.001136798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012348304 -0.071479748 -0.003243618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008453160 0.016599432 0.000826235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011512830 0.000107609 -0.000116130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006732291 -0.000049792 0.000017328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001777872 -0.012739501 -0.000514985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208359 0.002904281 0.000128363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013486429 0.002543998 0.000218748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015296353 0.000784963 -0.000132000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028256290 0.019452836 0.000587454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588283 -0.003303703 -0.000172709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007412005 0.045016609 0.002029289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002044062 0.002307695 0.000137914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002040652 0.002828939 0.000145190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745698 -0.001687920 -0.000048779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132975 -0.008111940 -0.000362387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000426253 0.000309934 0.000558912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353995 -0.002263077 -0.000110018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421231 0.000337509 -0.000533864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004225937 -0.003585701 -0.000108045</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071479748</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020101268</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569008186317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569023154120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014967803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569021269017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001885103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024242096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002973079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024299740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024315626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024316793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024317137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024317145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569024317150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-851.569024317</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.477661093509e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.019581562239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.311750599605e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   402653184 MDV=   306479338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479338 LenY=   306451341</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="166">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-24.315074 -24.305286 -24.304963 -18.808375 -18.761470 -14.050404 -10.157905 -10.035770 -9.990894 -9.955026 -9.950473 -9.938421 -9.934032 -9.932726 -9.927900 -1.191926 -1.120569 -1.107503 -1.011923 -0.931076 -0.893856 -0.805286 -0.741710 -0.713493 -0.666373 -0.647288 -0.604925 -0.582916 -0.552970 -0.526764 -0.523171 -0.517553 -0.495532 -0.470929 -0.443635 -0.423799 -0.423655 -0.416169 -0.406147 -0.398445 -0.394903 -0.392822 -0.378237 -0.372864 -0.369673 -0.363701 -0.362345 -0.349199 -0.348060 -0.338913 -0.323696 -0.291378 -0.272429 -0.258624 -0.232881 -0.204918 -0.088406 -0.076518 -0.010600 0.014697 0.037363 0.040420 0.053300 0.054053 0.068529 0.095805 0.100946 0.113780 0.128730 0.140707 0.154922 0.157137 0.162778 0.169232 0.189569 0.210001 0.212322 0.227349 0.235664 0.244367 0.251518 0.263545 0.274012 0.277652 0.294884 0.298279 0.306353 0.319968 0.340262 0.353111 0.361223 0.363603 0.366673 0.376440 0.392408 0.395780 0.412309 0.416922 0.433318 0.436974 0.472756 0.476810 0.496335 0.497427 0.520821 0.528338 0.579701 0.596053 0.608789 0.619050 0.653448 0.654109 0.672353 0.693927 0.716924 0.747321 0.776653 0.783056 0.793539 0.818990 0.832166 0.836267 0.870980 0.891896 0.893877 0.914223 0.929461 0.951679 0.952612 1.006292 1.015838 1.030074 1.030549 1.054304 1.069957 1.092961 1.103675 1.136858 1.143286 1.184495 1.194929 1.222097 1.282332 1.354840 1.436924 1.475085 1.581385 1.723267 1.756850 1.890868 2.208335 22.202978 22.399823 22.482506 22.518894 22.558890 22.597971 22.656458 22.716026 22.765373 31.499566 41.461270 41.546526 52.890451 52.950019 53.065205</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">37.166306 37.167093 37.167128 29.116367 29.117282 22.046104 15.964710 15.956790 15.956347 15.958057 15.952541 15.953344 15.954217 15.953523 15.954163 3.304636 3.856680 3.895038 2.501961 2.844418 1.857304 1.606420 1.786301 1.684557 1.673143 2.164395 1.713832 2.045253 1.732278 1.758898 2.256379 2.679951 1.945145 1.507559 1.700394 1.122303 1.751998 1.385079 2.333923 1.467956 3.035617 2.679328 1.567805 1.819840 2.531183 3.187819 2.250624 3.321302 2.196595 2.365093 1.811683 1.446797 2.272301 1.346949 2.463183 1.627162 1.886175 1.742340 2.088879 3.065347 3.294469 2.261509 2.668520 1.733552 1.337617 1.351704 1.288112 2.225704 1.507684 1.411571 1.134535 2.407235 1.517841 1.803819 1.543309 1.732427 1.189240 1.698570 2.123520 1.336492 1.859434 1.417077 1.719492 1.418981 2.122805 1.365333 1.638889 1.671537 1.828271 1.517818 2.633687 1.510655 2.269847 1.536484 1.557832 2.070016 1.909763 2.676493 2.221823 2.183150 2.416120 1.633702 2.073830 1.604482 2.476783 2.293712 2.206825 2.867411 2.881994 2.762354 2.152260 2.681110 2.560918 2.408718 2.729536 2.969853 3.301565 2.957019 2.676046 2.876841 2.856236 2.891302 2.673899 3.203118 3.044614 2.885544 2.913684 3.086779 3.257210 2.851923 3.121852 2.609073 2.866670 3.024540 2.729538 3.433543 3.118127 3.068353 3.082124 3.188208 3.057100 3.289896 2.777826 2.873222 2.954238 3.896649 4.824126 5.190619 6.293857 6.434530 6.477360 57.409473 57.397566 57.403842 57.391745 57.405169 57.407196 57.391730 57.401227 57.383408 80.070726 105.853768 105.841307 135.443401 135.434209 135.431124</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.477661093509D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT816.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:28:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">F F F O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.132400 -0.147864 -0.147892 -0.459701 -0.230896 -0.403756 0.104458 0.368912 -0.521253 0.280775 -0.329870 -0.338767 0.232309 -0.641079 0.103692 0.294203 0.252386 0.282051 0.334581 0.241258 0.233974 0.241264 0.383615</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="51">-14.05040 -10.15790 -10.03577 -9.99089 -9.95503 -9.95047 -9.93842 -9.93403 -9.93273 -9.92790 -1.19193 -1.12057 -1.10750 -1.01192 -0.93108 -0.89386 -0.80529 -0.74171 -0.71349 -0.66637 -0.64729 -0.60492 -0.58292 -0.55297 -0.52676 -0.52317 -0.51755 -0.49553 -0.47093 -0.44364 -0.42380 -0.42366 -0.41617 -0.40615 -0.39845 -0.39490 -0.39282 -0.37824 -0.37286 -0.36967 -0.36370 -0.36234 -0.34920 -0.34806 -0.33891 -0.32370 -0.29138 -0.27243 -0.25862 -0.23288 -0.20492</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08841 -0.07652 -0.01060 0.01470 0.03736 0.04042 0.05330 0.05405 0.06853 0.09580 0.10095 0.11378 0.12873 0.14071 0.15492 0.15714 0.16278 0.16923 0.18957 0.21000 0.21232 0.22735 0.23566 0.24437 0.25152 0.26355 0.27401 0.27765 0.29488 0.29828 0.30635 0.31997 0.34026 0.35311 0.36122 0.36360 0.36667 0.37644 0.39241 0.39578 0.41231 0.41692 0.43332 0.43697 0.47276 0.47681 0.49633 0.49743 0.52082 0.52834 0.57970 0.59605 0.60879 0.61905 0.65345 0.65411 0.67235 0.69393 0.71692 0.74732 0.77665 0.78306 0.79354 0.81899 0.83217 0.83627 0.87098 0.89190 0.89388 0.91422 0.92946 0.95168 0.95261 1.00629 1.01584 1.03007 1.03055 1.05430 1.06996 1.09296 1.10367 1.13686 1.14329 1.18449 1.19493 1.22210 1.28233 1.35484 1.43692 1.47508 1.58139 1.72327 1.75685 1.89087 2.20833 22.20298 22.39982 22.48251 22.51889 22.55889 22.59797 22.65646 22.71603 22.76537 31.49957 41.46127 41.54653 52.89045 52.95002 53.06520</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                            dictRef="x:d"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.1787 -83.6309 -89.2083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7234 -0.3975 0.3729</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8273 -0.6249 -6.2023 -4.7234 -0.3975 0.3729</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.6173 24.4419 -4.9937 -27.8290 48.3621 0.9152 5.5018 -7.8282 0.8633 -2.1148</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2218.7423 -1276.4326 -169.3265 54.8419 9.3487 16.2424 -22.5306 14.6767 -27.4149 -725.7896 -509.6457 -255.8453 -9.2838 4.0932 8.4403</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">-851.5690243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.806E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.785E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0759063,-0.4646236,-4.6112827,-3.511747,-0.2955578,0.2772483</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.63515 2.220117 0.1086528</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.22202364"
                        y3="-2.754988"
                        z3="-0.08593975">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000195774 0.000693790 0.000043708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030715 0.000006384 0.000102806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020045 -0.000005022 -0.000040201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000061205 0.000064994 0.000029312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000149183 0.000083689 0.000047841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001731 0.000067171 -0.000031845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000256360 0.000231358 0.000018821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000112999 -0.000094972 0.000001185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019718 0.000148602 0.000002706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000152129 -0.000110827 0.000023543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000035128 0.000018106 0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050901 0.000155217 0.000009447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000034098 -0.001055307 -0.000116357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000041825 0.000120276 0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000338078 -0.000316657 -0.000105333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005913 -0.000061549 0.000007696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000050016 0.000021221 -0.000004425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008540 -0.000024806 -0.000004402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007830 0.000054167 0.000030943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008741 -0.000005585 -0.000004519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002780 -0.000024950 -0.000011930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015619 -0.000014481 -0.000006935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000052868 0.000049181 0.000007611</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.58054173"
                        y3="-1.375496"
                        z3="1.10200498"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.58800459"
                        y3="-1.28843426"
                        z3="-1.15451576"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.08838575"
                        y3="0.74152116"
                        z3="0.00699083"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.53321269"
                        y3="-1.5138991"
                        z3="-0.08731284"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.29819223"
                        y3="1.41165321"
                        z3="0.10003195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62780764"
                        y3="-0.40008056"
                        z3="0.0033364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.98253332"
                        y3="0.99985509"
                        z3="0.06796765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.71923665"
                        y3="-0.79695908"
                        z3="-0.02693715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76057855"
                        y3="0.16033364"
                        z3="0.00465517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08662236"
                        y3="1.95164847"
                        z3="0.09846346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.42311044"
                        y3="1.53976718"
                        z3="0.06761637"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69904831"
                        y3="-1.43795197"
                        z3="-0.03338631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71106363"
                        y3="2.81543058"
                        z3="0.16808493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15718218"
                        y3="-0.31573719"
                        z3="-0.0301181"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.98366386"
                        y3="-1.85773377"
                        z3="-0.07594503"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14525713"
                        y3="3.01833166"
                        z3="0.14717216"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22798194"
                        y3="2.27979463"
                        z3="0.09198228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.03443194"
                        y3="0.706707"
                        z3="0.0796329"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.3345369"
                        y3="3.3097018"
                        z3="1.08467315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81125599"
                        y3="2.86215401"
                        z3="0.18347878"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.35621802"
                        y3="3.39046354"
                        z3="-0.70912724"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00294266"
                        y3="0.35221795"
                        z3="-0.01971083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.09700959999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8F3NO2)]</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="F"
                        id="a1"
                        x3="-1.22202"
                        y3="-2.75499"
                        z3="-0.08594"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.58054"
                        y3="-1.3755"
                        z3="1.10201"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.58801"
                        y3="-1.28843"
                        z3="-1.15452"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.08839"
                        y3="0.74152"
                        z3="0.00699"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.53321"
                        y3="-1.5139"
                        z3="-0.08731"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.29819"
                        y3="1.41165"
                        z3="0.10003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62781"
                        y3="-0.40008"
                        z3="0.00334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.98253"
                        y3="0.99986"
                        z3="0.06797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.71924"
                        y3="-0.79696"
                        z3="-0.02694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76058"
                        y3="0.16033"
                        z3="0.00466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08662"
                        y3="1.95165"
                        z3="0.09846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.42311"
                        y3="1.53977"
                        z3="0.06762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69905"
                        y3="-1.43795"
                        z3="-0.03339"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71106"
                        y3="2.81543"
                        z3="0.16809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15718"
                        y3="-0.31574"
                        z3="-0.03012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.98366"
                        y3="-1.85773"
                        z3="-0.07595"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14526"
                        y3="3.01833"
                        z3="0.14717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22798"
                        y3="2.2798"
                        z3="0.09198"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.03443"
                        y3="0.70671"
                        z3="0.07963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.33454"
                        y3="3.3097"
                        z3="1.08467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81126"
                        y3="2.86215"
                        z3="0.18348"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.35622"
                        y3="3.39046"
                        z3="-0.70913"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00294"
                        y3="0.35222"
                        z3="-0.01971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8F3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.09700959999992</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/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/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-24943.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=000284564-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001079 0.000182 0.016096 0.004781</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.849367e-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">1008.4958007422</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="F"
                                 id="a1"
                                 x3="-1.222024"
                                 y3="-2.754988"
                                 z3="-0.08594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.580542"
                                 y3="-1.375496"
                                 z3="1.102005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.588005"
                                 y3="-1.288434"
                                 z3="-1.154516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.088386"
                                 y3="0.741521"
                                 z3="0.006991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.533213"
                                 y3="-1.513899"
                                 z3="-0.087313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.298192"
                                 y3="1.411653"
                                 z3="0.100032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.627808"
                                 y3="-0.400081"
                                 z3="0.003336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.982533"
                                 y3="0.999855"
                                 z3="0.067968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.719237"
                                 y3="-0.796959"
                                 z3="-0.026937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.760579"
                                 y3="0.160334"
                                 z3="0.004655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.086622"
                                 y3="1.951648"
                                 z3="0.098463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.42311"
                                 y3="1.539767"
                                 z3="0.067616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.699048"
                                 y3="-1.437952"
                                 z3="-0.033386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.711064"
                                 y3="2.815431"
                                 z3="0.168085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.157182"
                                 y3="-0.315737"
                                 z3="-0.030118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.983664"
                                 y3="-1.857734"
                                 z3="-0.075945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.145257"
                                 y3="3.018332"
                                 z3="0.147172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.227982"
                                 y3="2.279795"
                                 z3="0.091982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.034432"
                                 y3="0.706707"
                                 z3="0.079633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.334537"
                                 y3="3.309702"
                                 z3="1.084673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.811256"
                                 y3="2.862154"
                                 z3="0.183479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.356218"
                                 y3="3.390464"
                                 z3="-0.709127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.002943"
                                 y3="0.352218"
                                 z3="-0.019711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8F3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.09700959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.271515 0.000000 2.271242 2.258212 0.000000 6.358826 7.082049 7.074179 0.000000 4.914528 6.229898 6.217642 2.324657 0.000000 4.307391 2.975209 2.991380 6.422314 6.526809 0.000000 2.430360 2.443702 2.443801 4.852397 4.308469 2.466153 0.000000 3.765619 3.043872 3.050946 5.077861 5.170593 1.378972 1.445624 0.000000 2.757871 3.535217 3.528574 3.703949 2.904498 3.741519 1.404621 2.476604 0.000000 4.171718 4.733739 4.727874 2.399264 2.440030 4.248355 2.453255 2.869402 1.414850 0.000000 4.888658 4.380725 4.384258 4.181733 4.891167 2.445186 2.459693 1.431758 2.823255 2.453515 0.000000 5.046309 5.059442 5.057803 2.782906 3.715025 3.723648 2.823722 2.465486 2.442267 1.421508 1.398856 0.000000 1.401748 1.438765 1.438587 6.184345 5.233090 2.914965 1.492005 2.542945 2.501803 3.811166 3.833457 4.315656 0.000000 5.771597 4.295709 4.313482 7.110526 7.602587 1.464816 3.834920 2.508816 4.985415 5.203061 2.928825 4.327679 4.376761 0.000000 5.013034 5.943591 5.934440 1.409366 1.257085 5.723803 3.786077 4.344841 2.484987 1.475924 3.819150 2.541545 4.984210 6.654308 0.000000 2.381223 3.784664 3.774154 4.049976 2.572655 4.635778 2.174369 3.471665 1.094334 2.163953 3.917460 3.428810 2.715690 5.962301 2.665340 0.000000 5.877499 5.113516 5.119535 4.809080 5.841853 2.686777 3.455299 2.186676 3.915879 3.438121 1.092683 2.156910 4.722852 2.573902 4.696121 5.010016 0.000000 6.106000 6.123986 6.122070 2.415494 4.015954 4.608686 3.917286 3.456332 3.428829 2.172143 2.166367 1.093643 5.409152 4.968589 2.759548 4.323849 2.486111 0.000000 3.910955 2.363648 2.388097 7.123273 6.934906 1.019517 2.650026 2.072767 4.045046 4.826622 3.360240 4.534734 2.528950 2.135207 6.276426 4.769241 3.700744 5.492518 0.000000 6.276025 4.691684 5.120651 7.000778 7.685777 2.138558 4.224299 2.863040 5.236972 5.277777 2.946003 4.276329 4.918752 1.107344 6.674245 6.249791 2.399323 4.781498 2.876724 0.000000 6.191041 4.507330 4.529233 8.181233 8.553619 2.097684 4.561685 3.388683 5.827414 6.194930 4.003711 5.400067 4.795765 1.101291 7.661837 6.733194 3.669504 6.067941 2.293511 1.786938 0.000000 6.280234 5.103420 4.705761 7.004473 7.689267 2.138644 4.226492 2.864594 5.240069 5.281216 2.947857 4.279221 4.919563 1.107285 6.677916 6.252944 2.400016 4.784376 2.878310 1.795748 1.786895 0.000000 6.957681 7.858275 7.848695 0.994326 2.376356 7.378571 5.680831 6.021050 4.435177 3.248128 5.171301 3.772678 6.936972 8.099913 1.962933 4.587118 5.799998 3.380597 8.045802 7.987802 9.166852 7.991463 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8F3NO2</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="F"
                                 id="a1"
                                 x3="1.115621"
                                 y3="-2.731404"
                                 z3="-0.010737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.497233"
                                 y3="-1.312021"
                                 z3="-1.12262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.482417"
                                 y3="-1.325509"
                                 z3="1.135503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.165232"
                                 y3="0.81079"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.629233"
                                 y3="-1.45123"
                                 z3="-0.000715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.227153"
                                 y3="1.430087"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.541332"
                                 y3="-0.369891"
                                 z3="-0.000783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.907961"
                                 y3="1.028469"
                                 z3="0.000536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.809104"
                                 y3="-0.756258"
                                 z3="-0.001453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.842326"
                                 y3="0.210309"
                                 z3="-0.000561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.153127"
                                 y3="1.989729"
                                 z3="0.002005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.493134"
                                 y3="1.588259"
                                 z3="0.001343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.603748"
                                 y3="-1.417436"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.65199"
                                 y3="2.831943"
                                 z3="-0.001583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2430"
                                 y3="-0.254949"
                                 z3="-0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.082552"
                                 y3="-1.815877"
                                 z3="-0.002375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.08782"
                                 y3="3.055515"
                                 z3="0.00317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.291729"
                                 y3="2.335453"
                                 z3="0.002089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.957445"
                                 y3="0.718699"
                                 z3="-0.004045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.28881"
                                 y3="3.369688"
                                 z3="-0.89888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.752622"
                                 y3="2.869951"
                                 z3="-0.00408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.292872"
                                 y3="3.370373"
                                 z3="0.896864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.08312"
                                 y3="0.428472"
                                 z3="0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8F3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.09700959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13-14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,11,9,10,7,8,15,13,1,2,3,6,4,5/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:23FFFOO1NC3C3C3C3C3C3CCC3HHHHHHHH/rB:;;;;;;s6s7;s7;s9;s8;s10s11;s1s2s3s7;s6;s4s5s10;s9;s11;s12;s6;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8448497 0.3995071 0.2866485</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= 5671 NPrTT= 29742 LenC2= 5121 LenP2D= 17547.</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= 166 RedAO= T EigKep= 4.76D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-851.270851992800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.205369122906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065482869893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.468511963878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263142840971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.438828680596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029683283281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.551339855435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112511174838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.568021923448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016682068014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.568811080944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000789157496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569078517867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267436923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569107220988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028703121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569109176538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001955550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028340895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080835642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028510226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028475359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028570973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028579321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028579420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028579505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.569028579527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-851.569028580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.477660719671e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.019581389141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.311750487852e+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=98502767.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103528 IEndB=      103528 NGot=   402653184 MDV=   306479066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479066 LenY=   306451069</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=  13861 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652784 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=98406245.</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= 13861 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 5.34D+02 1.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 1.33D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 8.14D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 6.49D-04 3.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 9.26D-08 4.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 8.62D-12 3.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 2.23D-15 5.12D-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 349 with 72 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 122.00 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">182.170 20.176 127.029 0.009 0.040 56.798</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.132 51.617 263.876 0.047 0.142 89.906</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">PT937.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:32:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-24.31508 -24.30529 -24.30496 -18.80837 -18.76147 -14.05040 -10.15791 -10.03577 -9.99089 -9.95503 -9.95048 -9.93842 -9.93404 -9.93273 -9.92790 -1.19193 -1.12057 -1.10750 -1.01192 -0.93108 -0.89386 -0.80529 -0.74171 -0.71349 -0.66637 -0.64729 -0.60493 -0.58292 -0.55297 -0.52677 -0.52317 -0.51755 -0.49553 -0.47093 -0.44364 -0.42380 -0.42366 -0.41617 -0.40615 -0.39845 -0.39490 -0.39282 -0.37824 -0.37286 -0.36967 -0.36370 -0.36235 -0.34920 -0.34806 -0.33891 -0.32370 -0.29138 -0.27243 -0.25862 -0.23288 -0.20492</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08841 -0.07652 -0.01060 0.01470 0.03736 0.04042 0.05330 0.05405 0.06853 0.09580 0.10094 0.11378 0.12873 0.14071 0.15491 0.15713 0.16278 0.16923 0.18957 0.20999 0.21231 0.22735 0.23566 0.24435 0.25152 0.26354 0.27401 0.27765 0.29488 0.29824 0.30636 0.31997 0.34027 0.35311 0.36122 0.36359 0.36666 0.37645 0.39240 0.39575 0.41231 0.41692 0.43331 0.43697 0.47276 0.47681 0.49633 0.49743 0.52082 0.52834 0.57970 0.59605 0.60880 0.61905 0.65347 0.65411 0.67235 0.69394 0.71693 0.74731 0.77665 0.78305 0.79353 0.81899 0.83217 0.83627 0.87098 0.89190 0.89388 0.91422 0.92945 0.95167 0.95261 1.00629 1.01583 1.03007 1.03054 1.05431 1.06995 1.09296 1.10368 1.13685 1.14329 1.18449 1.19493 1.22210 1.28233 1.35483 1.43692 1.47509 1.58138 1.72327 1.75685 1.89086 2.20833 22.20298 22.39982 22.48251 22.51890 22.55889 22.59797 22.65646 22.71602 22.76537 31.49957 41.46127 41.54653 52.89045 52.95002 53.06520</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">F F F O O N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.147022 -0.181229 -0.180479 -0.449167 -0.256516 -0.395598 0.157353 0.368099 -0.496405 0.283927 -0.329014 -0.335667 0.234241 -0.638822 0.100624 0.299774 0.248711 0.276728 0.340505 0.240188 0.235052 0.240270 0.384447</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">F F F O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.147022 -0.181229 -0.180479 -0.064720 -0.256516 -0.055092 0.157353 0.368099 -0.196631 0.283927 -0.080303 -0.058939 0.234241 0.076687 0.100624</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">6.54080356e-01 2.21726603e+00 -3.37844731e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82170418e+02 2.01759020e+01 1.27028582e+02 8.73681246e-03 3.99090039e-02 5.67977790e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0007 -0.0005 -0.0001 3.8012 8.8931 10.2539 31.0132 60.4598 77.4927</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">30.4862 60.4482 77.4824 109.6394 126.3148 152.8695 164.4043 188.1047 247.1029 252.2755 286.7712 325.6407 345.4705 349.1802 423.5775 447.4156 458.6967 487.8058 509.7862 552.6129 560.7939 590.7406 607.3125 620.9687 681.1049 711.1011 734.7545 754.5136 834.8581 836.5088 930.2409 969.4711 988.3959 989.3216 1015.4034 1047.7459 1076.2465 1119.4419 1126.3424 1151.3053 1186.9175 1244.9175 1268.0347 1326.7012 1354.7239 1386.4797 1441.3024 1455.8949 1473.3284 1484.1599 1500.9194 1538.1353 1587.0602 1633.5917 1647.8368 2964.9423 3036.3776 3108.8515 3163.7266 3168.3897 3183.8167 3534.3929 3575.5858</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">11.5650 10.5572 4.3044 3.6264 10.2854 3.6616 4.5037 1.1275 4.8130 5.8952 10.6556 7.9370 4.8968 6.2633 3.2817 1.6447 8.9699 8.3826 3.4784 2.3141 5.2630 6.2334 1.7486 7.0164 7.0136 4.9473 4.6819 4.5349 1.5753 6.9290 3.8072 1.8504 7.5267 1.3554 5.4721 3.7337 3.0154 1.2851 1.6317 1.7029 1.4474 3.3172 1.5116 1.9320 3.1715 5.3021 1.9994 1.9283 1.0408 1.6007 1.2643 3.5982 2.8371 7.2383 7.9590 1.0372 1.1014 1.0972 1.0877 1.0922 1.0967 1.0642 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0063 0.0227 0.0152 0.0257 0.0967 0.0504 0.0717 0.0235 0.1731 0.2211 0.5163 0.4959 0.3443 0.4499 0.3469 0.1940 1.1120 1.1752 0.5326 0.4164 0.9752 1.2816 0.3800 1.5941 1.9170 1.4739 1.4892 1.5211 0.6469 2.8567 1.9411 1.0247 4.3323 0.7816 3.3242 2.4149 2.0579 0.9488 1.2196 1.3299 1.2014 3.0290 1.4320 2.0035 3.4294 6.0052 2.4472 2.4082 1.3311 2.0774 1.6781 5.0156 4.2103 11.3808 12.7332 5.3723 5.9830 6.2480 6.4144 6.4599 6.5499 7.8324 8.1186</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.1235 0.2527 1.7794 0.0106 0.3510 0.0076 3.4121 0.8192 0.1026 1.4696 0.3952 6.3578 0.1646 4.0711 26.7619 59.7816 2.2974 8.7586 4.6662 44.5618 78.0115 11.6448 68.2546 12.7728 10.9115 57.0247 21.3578 12.1779 31.1665 51.1771 269.4093 24.7568 1.7299 1.2588 59.2706 368.8431 87.9735 1.8876 9.1754 260.6902 18.9997 197.3067 114.6155 31.2883 129.1877 5.0528 4.7655 7.6804 15.7010 10.4352 13.4085 214.2616 59.0228 673.8114 111.4380 75.1622 36.0467 17.0648 2.9930 1.7858 7.5941 56.2356 97.4102</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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