<?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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150851</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.0530"
                        y3="2.3862"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3192"
                        y3="-0.3015"
                        z3="1.1118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1060"
                        y3="0.7278"
                        z3="-1.8265"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.1619"
                        y3="-2.4279"
                        z3="1.2467"/>
                  <atom elementType="O" id="a5" x3="1.9344" y3="2.2049" z3="1.0041"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.4039"
                        y3="-1.2879"
                        z3="-0.7126"/>
                  <atom elementType="N" id="a7" x3="0.8004" y3="0.2777" z3="0.3274"/>
                  <atom elementType="N" id="a8" x3="3.1624" y3="0.4648" z3="0.1482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0054"
                        y3="0.2956"
                        z3="-1.0569"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2012"
                        y3="1.4424"
                        z3="-0.4938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4920"
                        y3="0.7956"
                        z3="0.6814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4377"
                        y3="-0.4122"
                        z3="0.2144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7844"
                        y3="-1.8749"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9561"
                        y3="1.0675"
                        z3="0.5291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9116"
                        y3="-0.9980"
                        z3="-0.2123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0685"
                        y3="-1.5590"
                        z3="-0.5705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3235"
                        y3="-0.8011"
                        z3="-0.3932"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3744"
                        y3="-0.3389"
                        z3="-1.6877"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3989"
                        y3="1.4971"
                        z3="1.5174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5509"
                        y3="1.9339"
                        z3="-1.2223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2865"
                        y3="0.0978"
                        z3="0.6883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9386"
                        y3="-2.4530"
                        z3="-0.3752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6218"
                        y3="-1.9793"
                        z3="-0.6930"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6061"
                        y3="-0.0609"
                        z3="-2.0964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0134"
                        y3="-1.5769"
                        z3="-0.3520"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0064"
                        y3="1.0142"
                        z3="0.2840"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1177"
                        y3="-2.5571"
                        z3="-0.9881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3909"
                        y3="-3.3599"
                        z3="1.0903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 F 1 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.10510319999986</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/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;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-7145.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=000150851.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000150851</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 11 12 9 24 13 28 14 17 11 14 15 14 17 26 10 12 18 11 20 19 13 21 22 23 16 25 17 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3634 1.4398 1.4383 1.4108 0.9721 1.4117 0.9724 1.2328 1.2273 1.4366 1.4143 1.3896 1.4012 1.3862 1.0162 1.5096 1.5179 1.0948 1.5174 1.0932 1.0953 1.5179 1.0978 1.0924 1.0944 1.3347 1.0777 1.4768 1.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 9 13 11 11 14 14 14 17 3 3 3 10 10 12 1 1 1 9 9 11 2 2 2 7 7 10 2 2 2 9 9 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 24 28 14 15 15 17 26 26 10 12 18 12 18 18 9 11 20 11 20 20 7 10 19 10 19 19 9 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">108.5973 107.7122 107.2678 119.913 119.91 120.177 126.7985 116.4964 116.7052 112.7266 112.1818 108.2317 101.1594 110.3734 112.1143 109.1355 107.8933 107.5276 102.3605 114.1952 115.4499 108.4097 106.7259 107.9801 112.5379 110.0294 110.9693 105.379 109.7747 107.2284 113.4685 111.4153 109.3258 108.4499 107.774 108.5788 112.4108 110.7929 108.7211 123.7667 121.1129 115.1204 124.0178 118.4755 117.5066 119.2538 122.0189 118.7273 124.4835 120.8839 114.6326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 12 11 11 11 24 24 24 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 26 26 14 14 26 26 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 21 7 7 25 25 15 15 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 10 19 9 13 21 10 12 18 12 22 23 2 10 19 2 10 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 1 11 20 1 11 20 1 11 20 2 13 21 2 13 21 2 13 21 2 7 19 2 7 19 2 7 19 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-117.6549 3.8005 123.1667 20.8764 143.4107 -97.9244 -175.9248 -62.5105 61.7067 179.2812 -58.7812 58.8209 -147.6629 94.5282 -29.783 32.3368 -85.472 150.2168 0.1121 -179.9529 -179.8877 0.0474 179.9511 -0.1451 -0.0492 179.8547 179.9017 -0.0353 -0.0718 179.9913 179.9904 0.0189 -0.0362 179.9923 43.7952 157.9353 -76.5615 -76.1944 37.9457 163.449 164.9519 -80.908 44.5952 -157.2428 82.6283 -41.2768 -36.8661 -156.995 79.1 80.7267 -39.4022 -163.3073 88.2458 -152.9553 -29.1641 -26.8031 91.9957 -144.2131 -151.4804 -32.6815 91.1097 62.0595 -56.9974 -178.8654 179.6614 60.6046 -61.2634 -55.3033 -174.3601 63.7719 0.0313 179.9693 -179.8734 0.0646 -179.9874 -0.0149 0.0725 -179.955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 7043 LenP2D= 23715.</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= 192 RedAO= T EigKep= 2.00D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 14 out of a maximum of 168</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="78">0.00164 0.00409 0.00441 0.00768 0.01183 0.01449 0.01531 0.01572 0.01633 0.01768 0.02021 0.02132 0.02527 0.03207 0.03704 0.04145 0.04374 0.04559 0.04860 0.05376 0.05511 0.05742 0.06152 0.06211 0.06596 0.07674 0.08009 0.08199 0.08300 0.10083 0.11344 0.12899 0.13625 0.15034 0.15580 0.15986 0.16000 0.16039 0.16645 0.17312 0.19623 0.20600 0.21852 0.22377 0.23181 0.23599 0.24946 0.25312 0.27273 0.30006 0.30055 0.31133 0.33144 0.33419 0.33964 0.34214 0.34234 0.34336 0.34544 0.34765 0.35232 0.35632 0.36640 0.37862 0.40535 0.42816 0.43193 0.43778 0.44734 0.44953 0.45754 0.47992 0.49964 0.52911 0.53145 0.56928 0.88925 0.91268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92678246D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156952 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000258 0.00000095 0.00000095</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.74924 2.75564 2.83834 2.73900 1.87121 2.76162 1.87060 2.38548 2.38554 2.84829 2.68476 2.63332 2.64351 2.71258 1.93811 2.90566 2.93307 2.10588 2.92580 2.07616 2.08396 2.87459 2.08893 2.10044 2.10922 2.59521 2.06276 2.76284 2.06017 1.90881 1.91487 1.92177 2.02143 2.13242 2.12548 2.23438 2.01712 2.03162 1.92338 2.01473 1.94808 1.77843 1.87920 1.90878 1.90003 1.85901 1.87125 1.79706 2.02530 2.00328 1.90023 1.85947 1.93319 1.95714 1.89116 1.92290 1.81029 1.91523 1.89464 2.00148 1.91768 1.91947 1.87635 1.95659 1.93210 1.91534 1.89062 1.89185 2.13127 2.16113 1.99074 2.13549 1.99682 2.15046 2.10708 2.11611 2.05980 2.09627 2.21528 1.97160 -2.05714 0.05692 2.14825 0.36412 2.51031 -1.67469 3.05285 -1.22804 0.96569 -3.03571 -0.92929 1.18555 -2.99343 1.23659 -0.88956 0.05540 -1.99777 2.15927 -0.04306 3.10788 -3.09230 0.05864 -3.10169 0.00988 -0.05834 3.05323 3.12784 -0.02329 -0.00147 3.13059 3.13623 -0.01350 -0.01774 3.11572 0.84323 2.81127 -1.26862 -1.30421 0.66383 2.86713 2.97169 -1.34345 0.85985 -2.71854 1.47636 -0.69594 -0.63453 -2.72282 1.38807 1.35090 -0.73739 -2.90969 1.53958 -2.66630 -0.55840 -0.45839 1.61892 -2.55637 -2.67575 -0.59844 1.50945 1.34196 -0.79027 -2.85267 -2.91242 1.23853 -0.82386 -0.74106 -2.87330 1.34749 0.01653 3.13630 -3.09239 0.02739 -3.13283 0.01757 0.02989 -3.10289</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">-0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00007 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00006 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00022 -0.00033 0.00024 -0.00005 -0.00006 -0.00013 -0.00002 -0.00007 -0.00018 0.00003 0.00015 -0.00029 -0.00002 0.00007 0.00002 -0.00005 0.00008 0.00001 -0.00005 0.00000 -0.00004 0.00019 0.00001 0.00006 -0.00007 0.00005 0.00002 0.00014 0.00001 0.00006 0.00011 0.00006 -0.00015 0.00017 0.00007 0.00002 0.00014 -0.00015 0.00009 -0.00006 0.00001 -0.00003 -0.00002 0.00001 -0.00013 -0.00004 -0.00020 -0.00003 0.00029 0.00009 0.00022 -0.00002 0.00019 -0.00024 -0.00026 0.00011 0.00005 0.00005 -0.00015 0.00037 -0.00012 -0.00020 -0.00019 -0.00004 0.00013 -0.00002 0.00019 -0.00007 -0.00007 0.00010 -0.00003 0.00005 0.00025 -0.00031 -0.00002 0.00007 -0.00005 0.00003 0.00001 -0.00004 0.00132 0.00116 0.00139 -0.00103 -0.00054 -0.00084 -0.00114 -0.00115 -0.00119 -0.00322 -0.00339 -0.00341 0.00019 0.00021 0.00039 0.00137 0.00139 0.00157 0.00018 0.00004 -0.00100 -0.00114 -0.00030 -0.00041 0.00094 0.00083 0.00055 0.00069 0.00004 0.00017 -0.00042 0.00001 0.00011 0.00053 0.00025 0.00014 0.00041 0.00030 0.00019 0.00046 0.00031 0.00020 0.00047 0.00045 0.00017 0.00025 0.00051 0.00022 0.00031 0.00048 0.00019 0.00028 -0.00101 -0.00088 -0.00129 -0.00084 -0.00071 -0.00112 -0.00124 -0.00111 -0.00152 0.00023 0.00041 0.00039 0.00056 0.00073 0.00071 0.00051 0.00069 0.00067 -0.00016 -0.00029 -0.00005 -0.00018 0.00016 -0.00030 0.00029 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00007 -0.00009 0.00008 -0.00002 0.00000 0.00007 0.00003 0.00002 0.00004 0.00017 -0.00004 0.00005 0.00005 -0.00005 0.00000 0.00001 -0.00007 0.00001 0.00009 -0.00002 0.00004 -0.00018 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00011 0.00016 -0.00007 -0.00010 0.00011 -0.00029 0.00018 -0.00010 -0.00015 0.00013 -0.00002 -0.00006 0.00019 0.00008 -0.00001 0.00018 -0.00014 -0.00005 -0.00005 0.00006 -0.00004 -0.00029 0.00017 0.00011 -0.00002 0.00012 -0.00011 -0.00007 0.00004 0.00003 -0.00001 -0.00017 -0.00001 0.00032 0.00014 -0.00030 0.00001 0.00008 -0.00005 -0.00003 0.00012 -0.00004 -0.00007 -0.00005 0.00011 -0.00006 0.00004 0.00001 -0.00006 0.00087 0.00107 0.00087 -0.00084 -0.00078 -0.00090 -0.00190 -0.00209 -0.00184 -0.00369 -0.00364 -0.00340 -0.00033 -0.00041 -0.00058 -0.00050 -0.00059 -0.00076 0.00006 -0.00018 0.00024 0.00000 -0.00012 0.00007 -0.00030 -0.00011 0.00021 0.00045 -0.00022 0.00002 0.00007 -0.00056 0.00051 -0.00012 0.00013 0.00008 -0.00013 0.00037 0.00032 0.00011 0.00019 0.00014 -0.00007 0.00048 0.00051 0.00047 0.00026 0.00030 0.00026 0.00026 0.00029 0.00025 -0.00083 -0.00069 -0.00044 -0.00085 -0.00071 -0.00047 -0.00065 -0.00051 -0.00026 -0.00101 -0.00097 -0.00089 -0.00091 -0.00087 -0.00079 -0.00085 -0.00081 -0.00073 0.00017 0.00026 -0.00003 0.00005 -0.00047 0.00022 -0.00055 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00015 -0.00041 0.00032 -0.00007 -0.00006 -0.00006 0.00001 -0.00005 -0.00015 0.00020 0.00011 -0.00024 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00004 0.00009 -0.00006 0.00006 0.00004 0.00011 0.00001 0.00005 0.00009 -0.00004 0.00001 0.00011 -0.00003 0.00013 -0.00015 0.00003 -0.00002 -0.00021 0.00014 -0.00005 -0.00008 0.00020 -0.00005 -0.00005 -0.00003 -0.00017 0.00024 0.00003 0.00028 -0.00005 -0.00010 -0.00007 -0.00015 0.00010 0.00017 -0.00007 -0.00022 0.00041 -0.00009 -0.00021 -0.00036 -0.00006 0.00045 0.00012 -0.00011 -0.00005 0.00000 0.00006 -0.00006 0.00017 0.00021 -0.00038 -0.00007 0.00017 -0.00011 0.00008 0.00002 -0.00010 0.00219 0.00223 0.00226 -0.00187 -0.00131 -0.00175 -0.00304 -0.00324 -0.00302 -0.00691 -0.00703 -0.00682 -0.00014 -0.00021 -0.00019 0.00086 0.00079 0.00081 0.00024 -0.00013 -0.00077 -0.00114 -0.00042 -0.00034 0.00064 0.00072 0.00076 0.00114 -0.00019 0.00019 -0.00034 -0.00055 0.00062 0.00041 0.00038 0.00022 0.00029 0.00067 0.00051 0.00057 0.00050 0.00034 0.00040 0.00093 0.00068 0.00072 0.00077 0.00052 0.00057 0.00074 0.00049 0.00053 -0.00184 -0.00157 -0.00174 -0.00169 -0.00143 -0.00159 -0.00189 -0.00162 -0.00179 -0.00078 -0.00056 -0.00050 -0.00035 -0.00013 -0.00007 -0.00034 -0.00012 -0.00006 0.00002 -0.00003 -0.00008 -0.00013 -0.00031 -0.00008 -0.00026 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.74939 2.75522 2.83866 2.73893 1.87115 2.76156 1.87061 2.38543 2.38540 2.84849 2.68487 2.63308 2.64354 2.71260 1.93814 2.90562 2.93307 2.10589 2.92584 2.07615 2.08396 2.87460 2.08897 2.10053 2.10915 2.59527 2.06279 2.76295 2.06018 1.90885 1.91496 1.92172 2.02143 2.13252 2.12545 2.23452 2.01697 2.03165 1.92337 2.01452 1.94822 1.77838 1.87912 1.90898 1.89999 1.85895 1.87122 1.79689 2.02553 2.00331 1.90051 1.85942 1.93309 1.95707 1.89102 1.92300 1.81047 1.91516 1.89442 2.00189 1.91759 1.91925 1.87599 1.95653 1.93256 1.91547 1.89051 1.89180 2.13127 2.16119 1.99069 2.13566 1.99703 2.15008 2.10701 2.11628 2.05970 2.09635 2.21530 1.97150 -2.05496 0.05915 2.15051 0.36225 2.50900 -1.67644 3.04981 -1.23128 0.96267 -3.04262 -0.93631 1.17873 -2.99357 1.23638 -0.88975 0.05626 -1.99697 2.16009 -0.04282 3.10774 -3.09306 0.05751 -3.10211 0.00954 -0.05770 3.05395 3.12860 -0.02215 -0.00166 3.13078 3.13589 -0.01405 -0.01712 3.11612 0.84361 2.81150 -1.26833 -1.30354 0.66434 2.86770 2.97219 -1.34311 0.86025 -2.71761 1.47704 -0.69522 -0.63375 -2.72230 1.38863 1.35164 -0.73691 -2.90916 1.53774 -2.66787 -0.56014 -0.46008 1.61749 -2.55796 -2.67764 -0.60007 1.50767 1.34118 -0.79083 -2.85317 -2.91277 1.23840 -0.82394 -0.74140 -2.87341 1.34744 0.01654 3.13627 -3.09247 0.02726 -3.13314 0.01749 0.02963 -3.10293</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">0.000070 0.000019 0.006201 0.001570</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">-6.311800e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 11 12 9 24 13 28 14 17 11 14 15 14 17 26 10 12 18 11 20 19 13 21 22 23 16 25 17 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4548 1.4582 1.502 1.4494 0.9902 1.4614 0.9899 1.2623 1.2624 1.5072 1.4207 1.3935 1.3989 1.4354 1.0256 1.5376 1.5521 1.1144 1.5483 1.0987 1.1028 1.5212 1.1054 1.1115 1.1161 1.3733 1.0916 1.462 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 9 13 11 11 14 14 14 17 3 3 3 10 10 12 1 1 1 9 9 11 2 2 2 7 7 10 2 2 2 9 9 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 24 28 14 15 15 17 26 26 10 12 18 12 18 18 9 11 20 11 20 20 7 10 19 10 19 19 9 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.3666 109.7141 110.1091 115.8191 122.1786 121.7812 128.0208 115.5723 116.4034 110.2018 115.4355 111.6169 101.8966 107.6703 109.3652 108.8639 106.5133 107.2145 102.9639 116.041 114.7793 108.8753 106.54 110.7637 112.1356 108.3555 110.1741 103.7222 109.7345 108.555 114.6761 109.8751 109.9773 107.5068 112.1044 110.7015 109.7411 108.3244 108.3953 122.1125 123.8239 114.0613 122.3548 114.4093 123.2122 120.7266 121.2441 118.0179 120.1077 126.9261 112.9643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 12 12 11 11 11 24 24 24 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 26 26 14 14 26 26 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 21 7 7 25 25 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">7 10 19 9 13 21 10 12 18 12 22 23 2 10 19 2 10 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 1 11 20 1 11 20 1 11 20 2 13 21 2 13 21 2 13 21 2 7 19 2 7 19 2 7 19 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-117.8657 3.2613 123.0857 20.8626 143.8303 -95.9524 174.9154 -70.3613 55.3302 -173.9336 -53.2443 67.9269 -171.5111 70.8512 -50.9681 3.1742 -114.4635 123.7172 -2.4672 178.0683 -177.1756 3.36 -177.7136 0.5664 -3.3425 174.9374 179.2118 -1.3343 -0.0841 179.3698 179.693 -0.7735 -1.0162 178.5174 48.3134 161.074 -72.6864 -74.7258 38.0348 164.2745 170.2653 -76.9741 49.2656 -155.7607 84.5892 -39.8745 -36.3557 -156.0058 79.5305 77.4007 -42.2494 -166.7131 88.2113 -152.7677 -31.994 -26.2639 92.7571 -146.4692 -153.3094 -34.2884 86.4853 76.8888 -45.2792 -163.4457 -166.8694 70.9626 -47.204 -42.4597 -164.6278 77.2057 0.9468 179.697 -177.181 1.5692 -179.4979 1.0069 1.7125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.0530"
                                 y3="2.3862"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.3192"
                                 y3="-0.3015"
                                 z3="1.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.1060"
                                 y3="0.7278"
                                 z3="-1.8265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.1619"
                                 y3="-2.4279"
                                 z3="1.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="1.9344" y3="2.2049" z3="1.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.4039"
                                 y3="-1.2879"
                                 z3="-0.7126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="0.8004" y3="0.2777" z3="0.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="3.1624" y3="0.4648" z3="0.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0054"
                                 y3="0.2956"
                                 z3="-1.0569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2012"
                                 y3="1.4424"
                                 z3="-0.4938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4920"
                                 y3="0.7956"
                                 z3="0.6814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4377"
                                 y3="-0.4122"
                                 z3="0.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.7844"
                                 y3="-1.8749"
                                 z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9561"
                                 y3="1.0675"
                                 z3="0.5291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9116"
                                 y3="-0.9980"
                                 z3="-0.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0685"
                                 y3="-1.5590"
                                 z3="-0.5705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3235"
                                 y3="-0.8011"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3744"
                                 y3="-0.3389"
                                 z3="-1.6877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3989"
                                 y3="1.4971"
                                 z3="1.5174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.5509"
                                 y3="1.9339"
                                 z3="-1.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2865"
                                 y3="0.0978"
                                 z3="0.6883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.9386"
                                 y3="-2.4530"
                                 z3="-0.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.6218"
                                 y3="-1.9793"
                                 z3="-0.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6061"
                                 y3="-0.0609"
                                 z3="-2.0964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0134"
                                 y3="-1.5769"
                                 z3="-0.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0064"
                                 y3="1.0142"
                                 z3="0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.1177"
                                 y3="-2.5571"
                                 z3="-0.9881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3909"
                                 y3="-3.3599"
                                 z3="1.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 F 1 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.10510319999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <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  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">17  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13092 0.86136 1.02119 0.91894 1.30258 1.26481 1.37812 0.42059 0.39836 0.45862 1.13233 0.85932 0.94389 0.92177 1.06761 1.15697 1.21371 0.22499 0.33280 0.37319 1.13228 0.85947 0.94525 0.90096 1.08523 1.13432 1.24991 0.29497 0.35031 0.43140 1.13230 0.85950 0.94581 0.90235 1.32915 1.04627 1.09006 0.48225 0.25494 0.35703 1.13247 0.85921 0.97204 0.84647 1.30316 1.04373 1.05440 0.42964 0.23127 0.35495 1.13246 0.85922 0.97322 0.83865 1.12844 1.22711 1.04497 0.25593 0.39558 0.36261 1.15910 0.83106 0.82568 0.67555 0.97556 1.00885 1.14383 0.07671 0.10546 0.36272 1.15915 0.83106 0.83395 0.70583 0.98859 1.02236 1.13162 0.16906 0.13870 0.39665 1.17428 0.81404 0.74476 0.53536 0.82499 0.91203 0.88225 0.05557 0.15519 0.11749 1.17436 0.81390 0.76344 0.50194 0.84875 0.81705 0.91040 0.05706 0.07516 0.08170 1.17435 0.81398 0.75406 0.55742 0.77890 0.84899 0.95217 -0.01479 0.08883 0.18905 1.17435 0.81397 0.74825 0.52422 0.83982 0.92772 0.82825 0.09664 0.07387 0.07234 1.17431 0.81415 0.74646 0.60542 0.94670 0.89649 0.79076 0.18540 0.12623 0.07501 1.17439 0.81441 0.79240 0.10930 0.85087 0.86835 0.81177 0.17556 0.06253 0.13640 1.17434 0.81413 0.77094 0.36175 1.00889 0.82960 0.78344 0.06186 0.02945 0.17561 1.17426 0.81413 0.74590 0.54972 0.89652 0.93043 0.83903 -0.02357 0.20038 0.23824 1.17445 0.81413 0.79467 0.21267 0.91847 0.84227 0.77169 0.09279 0.10718 0.14595 0.52204 0.24219 0.51058 0.16131 0.51733 0.22290 0.51326 0.19414 0.52455 0.28328 0.52243 0.29833 0.49738 0.16076 0.51907 0.22975 0.48426 0.15167 0.51062 0.22597 0.49873 0.14829</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9812 -4.3174 -3.1665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6721</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8161 -98.8114 -102.9694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.4877 9.9905 3.0594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9505 5.0542 0.8963 21.4877 9.9905 3.0594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.5080 -60.9327 -1.1138 -33.6256 0.6802 6.9698 6.2173 4.9495 -5.6163 -30.8420</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3842.8712 -1100.9061 -497.6471 395.9787 198.8605 104.0720 -50.8114 18.6573 18.3175 -786.0759 -702.9997 -295.7842 10.8703 -41.9842 -7.4909</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="-2.057466"
                                 y3="2.397786"
                                 z3="0.401624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.315527"
                                 y3="-0.495548"
                                 z3="1.112815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.144511"
                                 y3="1.036285"
                                 z3="-1.722527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.59436"
                                 y3="-2.479077"
                                 z3="1.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.672752"
                                 y3="2.337071"
                                 z3="0.329791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.638155"
                                 y3="-1.092977"
                                 z3="-0.85693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.874544"
                                 y3="0.1277"
                                 z3="0.315674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.12228"
                                 y3="0.586253"
                                 z3="-0.261668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.073133"
                                 y3="0.396718"
                                 z3="-0.985024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.19633"
                                 y3="1.455842"
                                 z3="-0.296755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.459361"
                                 y3="0.64105"
                                 z3="0.794174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.520578"
                                 y3="-0.478132"
                                 z3="0.216426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.911666"
                                 y3="-1.902752"
                                 z3="-0.146153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.888501"
                                 y3="1.107568"
                                 z3="0.141951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.134704"
                                 y3="-1.23273"
                                 z3="0.162796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.362713"
                                 y3="-1.706696"
                                 z3="-0.228839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.470718"
                                 y3="-0.788094"
                                 z3="-0.485812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.415264"
                                 y3="-0.203812"
                                 z3="-1.654668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.29096"
                                 y3="1.266075"
                                 z3="1.686989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.540742"
                                 y3="2.041547"
                                 z3="-0.955694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.350915"
                                 y3="0.016536"
                                 z3="0.752884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.005029"
                                 y3="-2.480893"
                                 z3="-0.427588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.593757"
                                 y3="-1.865544"
                                 z3="-1.028852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6548"
                                 y3="0.355019"
                                 z3="-2.228477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.293237"
                                 y3="-1.883281"
                                 z3="0.408216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.868751"
                                 y3="1.275041"
                                 z3="-0.403844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.547749"
                                 y3="-2.775511"
                                 z3="-0.338038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.780305"
                                 y3="-3.438444"
                                 z3="0.852512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 F 1 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.10510319999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.070448 0.000000 2.747248 3.705517 0.000000 5.149402 3.022908 4.475330 0.000000 3.731404 4.191261 5.395376 7.169439 0.000000 7.655111 6.299456 8.114980 8.554659 4.686912 0.000000 3.709092 2.412526 4.597021 5.220050 2.349182 4.126720 0.000000 5.527330 4.770076 6.450528 7.491825 2.348684 2.339236 2.365568 0.000000 2.434607 2.402297 1.449417 3.816506 4.418751 6.875826 3.233108 5.248951 0.000000 1.454836 2.410190 2.450360 4.789840 3.066065 6.391517 2.535261 4.405429 1.537609 0.000000 2.407106 1.458220 3.701355 4.428332 2.763701 5.631844 1.507248 3.734429 2.414436 1.548268 0.000000 2.918848 1.501987 2.538167 2.405629 5.051954 7.264818 3.450179 5.762234 1.552112 2.399425 2.415569 0.000000 4.418636 2.472424 3.343218 1.461385 6.262548 7.626319 4.321042 6.528169 2.587354 3.774283 3.656356 1.521169 0.000000 4.159658 3.711921 5.367735 6.609073 1.262343 3.660704 1.420714 1.398888 4.179704 3.135274 2.481027 4.686147 5.673327 0.000000 4.840210 2.729396 5.197553 4.963438 3.613981 3.651512 1.393493 2.727513 3.776613 3.587941 2.539830 3.732744 4.113088 2.458788 0.000000 6.064836 4.098336 6.331237 6.133416 4.140068 2.439014 2.424076 2.415706 4.967181 4.761621 3.810849 5.055112 5.278669 2.877923 1.373327 0.000000 6.441910 5.054635 6.972739 7.417086 3.696559 1.262375 2.867260 1.435437 5.690982 5.181923 4.373368 6.040269 6.487886 2.547750 2.464824 1.462033 0.000000 3.377732 2.784604 2.129023 4.126432 4.464304 6.170161 3.038976 4.811857 1.114384 2.155531 2.761227 2.190425 2.720521 3.982766 3.296086 4.308684 5.057711 0.000000 2.460382 2.117246 4.452006 5.039494 2.616330 6.027671 2.129508 3.988687 3.327398 2.188823 1.102784 3.189986 4.502219 2.676251 3.255719 4.421509 4.805299 3.819856 0.000000 2.066318 3.363907 2.894512 5.798778 2.576696 6.054418 2.698560 4.002160 2.248232 1.098657 2.242778 3.412096 4.672701 2.824600 3.844351 4.796634 4.931478 2.508982 2.765415 0.000000 2.732534 2.129456 2.685172 2.520639 5.549875 8.224825 4.249472 6.576940 2.190339 2.795635 2.958514 1.105415 2.164457 5.386564 4.693575 6.048045 6.979719 3.097031 3.434709 3.862250 0.000000 4.948924 2.605733 3.917375 2.143257 6.108393 6.800187 3.955899 5.976973 2.931896 4.021068 3.691655 2.166009 1.111505 5.325505 3.429925 4.440276 5.731733 2.653044 4.631332 4.782833 3.072795 0.000000 4.752097 3.413789 3.017220 2.129469 6.873427 8.269873 5.074100 7.190621 2.726178 4.161157 4.408046 2.151126 1.116150 6.345497 4.917197 6.012053 7.166771 2.810485 5.300122 4.958993 2.603032 1.806718 0.000000 3.693481 4.166520 0.990204 4.304131 6.233464 8.529416 5.199936 7.060498 2.012358 3.314730 4.407841 2.821019 3.160039 6.075644 5.583769 6.667809 7.424056 2.378459 5.241786 3.763205 3.015862 3.742638 2.524623 0.000000 4.883992 2.238388 4.988190 3.978808 4.440786 4.593853 2.095358 3.814554 3.569204 3.723645 2.662257 3.150997 3.252554 3.400138 1.091565 2.172499 3.477802 3.161500 3.448911 4.237929 4.124068 2.517486 4.144177 5.248726 0.000000 6.085178 5.684363 7.140152 8.472974 2.547261 2.530766 3.286240 1.025603 6.034501 5.069438 4.535389 6.654463 7.492585 2.060905 3.753000 3.345076 2.102778 5.627822 4.655626 4.509512 7.419261 6.972008 8.120526 7.796124 4.839291 0.000000 6.965494 4.714669 6.989164 6.295350 5.229733 2.733124 3.414027 3.411360 5.642178 5.650148 4.690149 5.592255 5.532064 3.967782 2.151209 1.090196 2.196255 4.904347 5.337922 5.755373 6.616635 4.563179 6.246868 7.200388 2.536886 4.261026 0.000000 6.101889 3.847535 5.201755 0.989881 7.960254 8.904711 5.888395 8.067544 4.582515 5.652590 5.260641 3.279476 2.027367 7.301129 5.431224 6.473403 7.835357 4.726755 5.916450 6.617755 3.482986 2.388968 2.459339 4.888620 4.382885 9.072124 6.473110 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7505538 0.2894785 0.2356681</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 6992 LenP2D= 23384.</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= 192 RedAO= T EigKep= 2.36D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 185 185 186 186 186 MxSgAt= 28 MxSgA2= 28.</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">-933.511973156883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.107917723147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404055433735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.778058693167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.670140970020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.871279854413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093221161246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.888914541074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017634686661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893056562205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004142021131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893373763075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317200870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893397127659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023364584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893402779224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005651566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893444461819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041682595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893443318718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893444960733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001642015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893444952660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893445002185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893445005508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893445005630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893445005667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.893445005670</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">-933.893445006</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">9.313664856306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.816001202971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.638380222247e+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=175379742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132654 IEndB=      132654 NGot=  2818572288 MDV=  2646786979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2646786979 LenY=  2646749674</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=  18528 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">-1.56633836e+00 -1.69860279e+00 -1.24580407e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040170504 0.045584551 0.022348617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011513325 -0.009981546 0.018656087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013475667 0.024601520 -0.013157749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009356141 -0.000170199 0.031476563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007103062 0.035255562 0.014611874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055697313 -0.009992174 -0.010405741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027423485 -0.012386075 -0.007049428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005715211 0.006702473 0.003165068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003097910 -0.008483655 -0.003845344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026528572 -0.014229207 -0.025920254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271021 0.009848083 0.017459287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015765125 -0.019980556 0.001054470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004402492 0.005827219 -0.005607977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101645 -0.018226789 -0.005668732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020753604 -0.000321624 -0.001023494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027214661 0.004654953 -0.001729191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042447574 -0.025224902 -0.005072644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011708675 -0.007731049 -0.000031207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881123 0.007042859 0.000420545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007938160 -0.000021504 -0.002971819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008225214 0.003238444 -0.003366421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013434814 0.000376586 -0.012072483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007360945 0.005344990 -0.015144179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011713727 -0.009578278 -0.007501981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010916506 0.000920175 0.005011828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004454762 0.006709286 0.002474420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002500738 -0.003514918 -0.001533134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005427554 -0.016264227 0.005423017</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055697313</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015975327</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">-933.925566732527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925640726887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073994360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925639501374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001225513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641329442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001828068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641404678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641460232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641466884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641467178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641467191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925641467228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-933.925641467</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">9.298932954124e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.757518595035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.610308314378e+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=175379742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132654 IEndB=      132654 NGot=  2818572288 MDV=  2646786979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2646786979 LenY=  2646749674</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-24.265714 -18.810130 -18.799995 -18.788229 -18.768625 -18.755517 -14.091638 -14.066305 -10.065450 -10.030003 -10.029290 -10.009073 -9.999264 -9.987980 -9.985657 -9.985451 -9.934897 -1.090027 -1.010484 -0.992049 -0.970719 -0.966043 -0.956595 -0.913291 -0.866142 -0.756163 -0.750020 -0.723109 -0.658613 -0.648444 -0.608132 -0.576873 -0.570271 -0.538168 -0.525975 -0.518952 -0.491472 -0.486169 -0.475315 -0.463685 -0.455592 -0.437246 -0.425295 -0.411652 -0.407504 -0.406742 -0.392998 -0.384428 -0.376695 -0.367616 -0.363134 -0.347095 -0.337683 -0.324546 -0.312454 -0.304201 -0.297976 -0.266199 -0.258572 -0.255790 -0.254410 -0.245635 -0.229666 -0.224166 -0.091179 -0.054565 -0.025972 0.005873 0.017594 0.023857 0.041462 0.054509 0.060604 0.069565 0.072047 0.081585 0.093808 0.109707 0.110963 0.117875 0.119913 0.135634 0.142443 0.150916 0.159482 0.165344 0.168987 0.184293 0.198726 0.202522 0.211492 0.217225 0.232250 0.240713 0.262714 0.270639 0.282631 0.288114 0.302507 0.306350 0.315915 0.320722 0.324064 0.328989 0.335750 0.342933 0.353993 0.364762 0.370680 0.373555 0.382282 0.405959 0.414425 0.419713 0.432225 0.436848 0.452933 0.458915 0.462888 0.495221 0.516396 0.529357 0.550820 0.557769 0.589903 0.619941 0.623102 0.643389 0.654063 0.698683 0.705477 0.733177 0.744516 0.753939 0.755295 0.771371 0.777819 0.800996 0.810101 0.819818 0.825123 0.834782 0.860290 0.876194 0.883084 0.903377 0.914687 0.937123 0.951571 0.968995 0.978016 0.984422 1.013706 1.027962 1.034531 1.050956 1.081564 1.104970 1.117945 1.146938 1.167237 1.181424 1.220782 1.235634 1.254596 1.328936 1.345438 1.381043 1.467719 1.638041 1.672115 1.683300 1.706397 1.790510 1.961888 22.280651 22.367933 22.388611 22.477942 22.485759 22.530760 22.576974 22.598715 22.666330 31.433432 31.462101 41.455930 41.488200 41.525475 41.539779 41.546050 52.981991</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">37.168364 29.116975 29.117769 29.118719 29.117322 29.117435 22.044641 22.043655 15.958708 15.959222 15.958099 15.957779 15.958118 15.955828 15.958135 15.958425 15.954002 3.587142 2.223772 2.406116 2.570780 2.551280 2.553809 2.278567 2.202396 1.820122 1.794202 1.821131 1.767597 1.630037 1.931650 1.813882 1.606651 1.513723 1.472520 1.516301 1.490606 1.747362 1.334822 1.493386 1.624388 1.748618 1.788679 1.568014 1.807432 1.872449 1.750034 1.755862 1.775113 2.369262 1.641282 2.431119 1.716583 2.618688 2.285452 2.664165 2.277164 2.299088 2.178001 2.375496 2.268290 2.264373 1.835385 2.440660 1.844050 2.225585 2.043849 1.852380 1.991557 1.955860 2.099191 1.729409 1.681422 2.003762 1.618169 1.526229 1.846097 1.861290 1.852145 1.814134 1.549685 1.877765 2.033814 1.582071 1.970997 1.671916 1.722285 1.938391 1.868328 1.751858 2.176383 2.232058 1.666191 1.545290 1.928653 1.812431 1.664729 1.905277 1.626888 1.666886 1.917722 1.819296 1.612418 2.003132 2.219975 2.271399 2.388880 1.872412 1.842794 1.889523 1.788357 2.294571 2.179405 1.890335 1.885455 2.300048 2.133036 2.395580 1.768263 2.816630 2.590272 2.339835 2.201376 2.672348 2.064909 2.477419 2.347589 2.337716 2.481738 2.483110 2.616060 2.728364 2.600853 2.612656 2.639232 2.672607 2.777968 2.690238 2.939667 2.784953 2.749614 2.922238 3.025206 3.001238 2.820866 2.961643 2.827071 2.912855 2.859805 2.801644 2.978940 2.810832 2.970238 2.978647 3.035516 3.251149 2.796839 2.789264 2.949766 3.122094 3.053842 2.968638 2.925943 3.131083 2.960816 3.164910 2.866761 3.728886 3.938846 4.679230 5.126833 5.165394 4.980022 5.234145 6.303143 57.401815 57.401692 57.411896 57.408962 57.397216 57.396280 57.391149 57.370827 57.395815 80.074833 80.075488 105.852336 105.846772 105.843857 105.842677 105.843534 135.438238</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.298932954124D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3335.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 20:28:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">F O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.155488 -0.226572 -0.384094 -0.399639 -0.227353 -0.218196 -0.164515 -0.376971 -0.215959 -0.043762 -0.142975 -0.099432 -0.360906 0.204026 -0.010014 -0.365059 0.125743 0.235773 0.328106 0.259772 0.292604 0.192173 0.179242 0.341856 0.251180 0.364071 0.263409 0.352981</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="59">-18.75552 -14.09164 -14.06631 -10.06545 -10.03000 -10.02929 -10.00907 -9.99926 -9.98798 -9.98566 -9.98545 -9.93490 -1.09003 -1.01048 -0.99205 -0.97072 -0.96604 -0.95660 -0.91329 -0.86614 -0.75616 -0.75002 -0.72311 -0.65861 -0.64844 -0.60813 -0.57687 -0.57027 -0.53817 -0.52598 -0.51895 -0.49147 -0.48617 -0.47532 -0.46368 -0.45559 -0.43725 -0.42529 -0.41165 -0.40750 -0.40674 -0.39300 -0.38443 -0.37669 -0.36762 -0.36313 -0.34710 -0.33768 -0.32455 -0.31245 -0.30420 -0.29798 -0.26620 -0.25857 -0.25579 -0.25441 -0.24563 -0.22967 -0.22417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09118 -0.05457 -0.02597 0.00587 0.01759 0.02386 0.04146 0.05451 0.06060 0.06957 0.07205 0.08158 0.09381 0.10971 0.11096 0.11787 0.11991 0.13563 0.14244 0.15092 0.15948 0.16534 0.16899 0.18429 0.19873 0.20252 0.21149 0.21723 0.23225 0.24071 0.26271 0.27064 0.28263 0.28811 0.30251 0.30635 0.31592 0.32072 0.32406 0.32899 0.33575 0.34293 0.35399 0.36476 0.37068 0.37355 0.38228 0.40596 0.41442 0.41971 0.43222 0.43685 0.45293 0.45892 0.46289 0.49522 0.51640 0.52936 0.55082 0.55777 0.58990 0.61994 0.62310 0.64339 0.65406 0.69868 0.70548 0.73318 0.74452 0.75394 0.75529 0.77137 0.77782 0.80100 0.81010 0.81982 0.82512 0.83478 0.86029 0.87619 0.88308 0.90338 0.91469 0.93712 0.95157 0.96899 0.97802 0.98442 1.01371 1.02796 1.03453 1.05096 1.08156 1.10497 1.11795 1.14694 1.16724 1.18142 1.22078 1.23563 1.25460 1.32894 1.34544 1.38104 1.46772 1.63804 1.67212 1.68330 1.70640 1.79051 1.96189 22.28065 22.36793 22.38861 22.47794 22.48576 22.53076 22.57697 22.59872 22.66633 31.43343 31.46210 41.45593 41.48820 41.52547 41.53978 41.54605 52.98199</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-24.26571 -18.81013 -18.80000 -18.78823 -18.76863 -18.75552 -14.09164 -14.06631 -10.06545 -10.03000 -10.02929 -10.00907 -9.99926 -9.98798 -9.98566 -9.98545 -9.93490 -1.09003 -1.01048 -0.99205 -0.97072 -0.96604 -0.95660 -0.91329 -0.86614 -0.75616 -0.75002 -0.72311 -0.65861 -0.64844 -0.60813 -0.57687 -0.57027 -0.53817 -0.52598 -0.51895 -0.49147 -0.48617 -0.47532 -0.46368 -0.45559 -0.43725 -0.42529 -0.41165 -0.40750 -0.40674 -0.39300 -0.38443 -0.37669 -0.36762 -0.36313 -0.34710 -0.33768 -0.32455 -0.31245 -0.30420 -0.29798 -0.26620 -0.25857 -0.25579 -0.25441 -0.24563 -0.22967 -0.22417 -0.09118 -0.05457 -0.02597 0.00587 0.01759 0.02386 0.04146 0.05451 0.06060 0.06957 0.07205 0.08158 0.09381 0.10971 0.11096 0.11787 0.11991 0.13563 0.14244 0.15092 0.15948 0.16534 0.16899 0.18429 0.19873 0.20252 0.21149 0.21723 0.23225 0.24071 0.26271 0.27064 0.28263 0.28811 0.30251 0.30635 0.31592 0.32072 0.32406 0.32899 0.33575 0.34293 0.35399 0.36476 0.37068 0.37355 0.38228 0.40596 0.41442 0.41971 0.43222 0.43685 0.45293 0.45892 0.46289 0.49522 0.51640 0.52936 0.55082 0.55777 0.58990 0.61994 0.62310 0.64339 0.65406 0.69868 0.70548 0.73318 0.74452 0.75394 0.75529 0.77137 0.77782 0.80100 0.81010 0.81982 0.82512 0.83478 0.86029 0.87619 0.88308 0.90338 0.91469 0.93712 0.95157 0.96899 0.97802 0.98442 1.01371 1.02796 1.03453 1.05096 1.08156 1.10497 1.11795 1.14694 1.16724 1.18142 1.22078 1.23563 1.25460 1.32894 1.34544 1.38104 1.46772 1.63804 1.67212 1.68330 1.70640 1.79051 1.96189 22.28065 22.36793 22.38861 22.47794 22.48576 22.53076 22.57697 22.59872 22.66633 31.43343 31.46210 41.45593 41.48820 41.52547 41.53978 41.54605 52.98199</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="192">0.57959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.13748 0.01396 0.01795 0.00711 -0.00056 -0.00292 -0.00070 -0.00191 -0.02289 0.01454 0.02117 -0.00197 0.00235 0.01483 0.02343 0.00485 -0.00407 0.01379 0.00172 0.00966 -0.01350 0.00158 0.00403 0.01355 -0.01453 0.01038 -0.00315 -0.00681 0.00101 -0.00033 -0.00223 0.00199 -0.00068 0.00020 0.00151 -0.00006 0.00168 0.00041 -0.00159 -0.00011 -0.00038 -0.00009 0.00026 0.00028 0.00038 -0.00013 -0.00006 -0.00171 -0.00082 -0.02278 0.01735 0.02190 -0.01351 -0.00066 0.00530 0.00492 -0.00821 -0.00163 0.00374 -0.00308 0.00850 -0.00863 0.00022 0.00299 -0.00084 -0.00707 -0.00849 -0.00478 0.00723 -0.00121 0.00927 -0.00381 -0.00019 -0.00329 -0.00212 -0.00806 -0.00089 0.00847 0.00550 0.00206 0.00081 0.00414 -0.00604 0.00258 0.00787 -0.00441 0.00346 0.00368 0.00349 0.00768 0.00081 -0.00719 -0.00956 -0.00032 0.00494 0.00144 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                           <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13101 0.86133 1.02387 0.93233 1.30165 1.27031 1.33526 0.44940 0.43102 0.46234 1.13242 0.85929 0.94760 0.92952 1.03343 1.14137 1.22730 0.25355 0.34787 0.40432 1.13236 0.85941 0.94930 0.91507 1.10220 1.12897 1.20562 0.32651 0.38322 0.39665 1.13237 0.85947 0.94744 0.91684 1.27656 1.04027 1.11697 0.46837 0.26795 0.40280 1.13252 0.85917 0.97285 0.86497 1.27725 1.02886 1.07392 0.42523 0.22689 0.39194 1.13254 0.85915 0.97666 0.85572 1.05158 1.29578 1.02305 0.24222 0.43967 0.36292 1.15920 0.83102 0.82685 0.70558 0.97497 0.97667 1.13569 0.14506 0.04850 0.39912 1.15921 0.83104 0.83274 0.73063 0.98909 0.99264 1.13054 0.16507 0.13208 0.43351 1.17439 0.81408 0.74025 0.56459 0.81352 0.88043 0.87506 0.06627 0.12638 0.12569 1.17453 0.81388 0.76200 0.55416 0.83380 0.81254 0.85992 0.07052 0.08640 0.07573 1.17450 0.81399 0.75509 0.57281 0.75322 0.81690 0.94779 -0.01285 0.05975 0.18693 1.17447 0.81397 0.74991 0.54139 0.80917 0.91866 0.81718 0.08887 0.05468 0.06674 1.17439 0.81419 0.74378 0.62445 0.90596 0.87861 0.80825 0.16377 0.12126 0.09830 1.17444 0.81443 0.79336 0.13095 0.84283 0.86694 0.80025 0.15756 0.05048 0.15715 1.17443 0.81416 0.77119 0.43578 0.97606 0.83179 0.77266 0.08880 0.02556 0.19564 1.17428 0.81422 0.74643 0.53104 0.87967 0.94350 0.82870 -0.02136 0.16400 0.23768 1.17456 0.81414 0.79566 0.23353 0.88933 0.83605 0.76089 0.07386 0.11577 0.15776 0.51146 0.27422 0.50806 0.17300 0.50988 0.21038 0.50727 0.20552 0.51201 0.29142 0.51229 0.31155 0.48753 0.16730 0.50609 0.20573 0.48081 0.15567 0.50681 0.23665 0.48775 0.15851</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">F O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.198503 -0.276687 -0.399331 -0.429040 -0.253610 -0.239283 -0.202675 -0.396552 -0.180649 -0.043494 -0.068113 -0.035034 -0.332964 0.211620 -0.086066 -0.298162 0.148460 0.214317 0.318941 0.279744 0.287210 0.196567 0.176159 0.345171 0.288178 0.363514 0.256546 0.353737</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52441858e+00 -1.98001077e+00 -1.07916320e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8747 -5.0327 -2.7430</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9184</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.1740 14.1791 2.2485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1339 4.9158 5.2181 20.1740 14.1791 2.2485</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4355.8481 -1178.2060 -406.7386 381.2526 323.7792 121.0552 -7.2855 114.3243 50.5916 -807.6226 -716.3024 -302.5795 7.1764 -1.9960 -0.4563</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">-933.9256415</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5343055,3.6547542,3.8795514,14.9988606,10.5418394,1.6717144</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11F1N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5244186 -1.9800108 -1.0791632</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="-2.05746618"
                        y3="2.397786"
                        z3="0.40162375">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041767 -0.000038643 -0.000018966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026098 -0.000022584 0.000024221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016834 -0.000009438 0.000050552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000072430 0.000003924 0.000091888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023687 0.000010214 0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011544 -0.000020171 0.000033061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033284 -0.000034847 0.000072966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000056308 -0.000131791 0.000043023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000029559 -0.000000356 -0.000014610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000084710 0.000136397 -0.000013114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000088725 -0.000059684 -0.000036930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034730 0.000007365 -0.000072395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033858 0.000001117 -0.000024102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000033550 0.000024119 -0.000044429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000773 0.000068601 0.000013979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000037618 -0.000048741 0.000029957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027932 0.000059839 -0.000079310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018618 -0.000001868 0.000008920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011796 0.000003788 0.000025937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016060 -0.000009796 0.000008333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023985 0.000018273 -0.000004781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020513 0.000001942 0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019767 0.000003885 -0.000011702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027372 0.000026073 -0.000029252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009184 -0.000019567 -0.000015149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014845 0.000026247 0.000004120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012978 -0.000007647 -0.000007428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000077530 0.000013351 -0.000041834</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31552697"
                        y3="-0.49554809"
                        z3="1.1128146"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.14451117"
                        y3="1.03628485"
                        z3="-1.7225273"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.59435995"
                        y3="-2.47907671"
                        z3="1.01031807"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.67275209"
                        y3="2.33707076"
                        z3="0.32979114"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.63815509"
                        y3="-1.0929767"
                        z3="-0.85692998"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.8745444"
                        y3="0.12769977"
                        z3="0.31567403"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.12228017"
                        y3="0.58625309"
                        z3="-0.26166766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07313283"
                        y3="0.39671777"
                        z3="-0.98502397"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1963298"
                        y3="1.45584164"
                        z3="-0.29675457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.45936128"
                        y3="0.6410499"
                        z3="0.79417436"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52057785"
                        y3="-0.47813216"
                        z3="0.21642581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.91166607"
                        y3="-1.90275187"
                        z3="-0.14615308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.88850132"
                        y3="1.10756766"
                        z3="0.14195078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.134704"
                        y3="-1.23273008"
                        z3="0.16279597"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36271253"
                        y3="-1.70669591"
                        z3="-0.22883921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4707185"
                        y3="-0.78809425"
                        z3="-0.48581237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.41526425"
                        y3="-0.20381228"
                        z3="-1.65466825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29095966"
                        y3="1.26607513"
                        z3="1.68698875"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.54074225"
                        y3="2.04154724"
                        z3="-0.95569412"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35091463"
                        y3="0.01653607"
                        z3="0.75288358"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.00502903"
                        y3="-2.48089264"
                        z3="-0.42758773"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.59375726"
                        y3="-1.86554352"
                        z3="-1.02885195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.65480024"
                        y3="0.35501859"
                        z3="-2.22847652"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.29323695"
                        y3="-1.88328062"
                        z3="0.40821554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.86875114"
                        y3="1.27504083"
                        z3="-0.4038444"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54774856"
                        y3="-2.77551067"
                        z3="-0.33803771"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.78030532"
                        y3="-3.43844379"
                        z3="0.85251242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.10510319999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150851</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11FN2O5)]</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="-2.05747"
                        y3="2.39779"
                        z3="0.40162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31553"
                        y3="-0.49555"
                        z3="1.11282"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.14451"
                        y3="1.03628"
                        z3="-1.72253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.59436"
                        y3="-2.47908"
                        z3="1.01032"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.67275"
                        y3="2.33707"
                        z3="0.32979"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.63816"
                        y3="-1.09298"
                        z3="-0.85693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.87454"
                        y3="0.1277"
                        z3="0.31567"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.12228"
                        y3="0.58625"
                        z3="-0.26167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07313"
                        y3="0.39672"
                        z3="-0.98502"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.19633"
                        y3="1.45584"
                        z3="-0.29676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.45936"
                        y3="0.64105"
                        z3="0.79417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52058"
                        y3="-0.47813"
                        z3="0.21643"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.91167"
                        y3="-1.90275"
                        z3="-0.14615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8885"
                        y3="1.10757"
                        z3="0.14195"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1347"
                        y3="-1.23273"
                        z3="0.1628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36271"
                        y3="-1.7067"
                        z3="-0.22884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.47072"
                        y3="-0.78809"
                        z3="-0.48581"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.41526"
                        y3="-0.20381"
                        z3="-1.65467"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29096"
                        y3="1.26608"
                        z3="1.68699"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.54074"
                        y3="2.04155"
                        z3="-0.95569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35092"
                        y3="0.01654"
                        z3="0.75288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.00503"
                        y3="-2.48089"
                        z3="-0.42759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.59376"
                        y3="-1.86554"
                        z3="-1.02885"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6548"
                        y3="0.35502"
                        z3="-2.22848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.29324"
                        y3="-1.88328"
                        z3="0.40822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.86875"
                        y3="1.27504"
                        z3="-0.40384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54775"
                        y3="-2.77551"
                        z3="-0.33804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.78031"
                        y3="-3.43844"
                        z3="0.85251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 F 1 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.10510319999986</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/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;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-21446.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=000150851-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000150851</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000392 0.000073 0.062735 0.020612</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.005784e-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">1283.3913222531</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-2.057466"
                                 y3="2.397786"
                                 z3="0.401624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.315527"
                                 y3="-0.495548"
                                 z3="1.112815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.144511"
                                 y3="1.036285"
                                 z3="-1.722527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.59436"
                                 y3="-2.479077"
                                 z3="1.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.672752"
                                 y3="2.337071"
                                 z3="0.329791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.638155"
                                 y3="-1.092977"
                                 z3="-0.85693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.874544"
                                 y3="0.1277"
                                 z3="0.315674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.12228"
                                 y3="0.586253"
                                 z3="-0.261668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.073133"
                                 y3="0.396718"
                                 z3="-0.985024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.19633"
                                 y3="1.455842"
                                 z3="-0.296755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.459361"
                                 y3="0.64105"
                                 z3="0.794174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.520578"
                                 y3="-0.478132"
                                 z3="0.216426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.911666"
                                 y3="-1.902752"
                                 z3="-0.146153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.888501"
                                 y3="1.107568"
                                 z3="0.141951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.134704"
                                 y3="-1.23273"
                                 z3="0.162796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.362713"
                                 y3="-1.706696"
                                 z3="-0.228839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.470718"
                                 y3="-0.788094"
                                 z3="-0.485812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.415264"
                                 y3="-0.203812"
                                 z3="-1.654668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.29096"
                                 y3="1.266075"
                                 z3="1.686989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.540742"
                                 y3="2.041547"
                                 z3="-0.955694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.350915"
                                 y3="0.016536"
                                 z3="0.752884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.005029"
                                 y3="-2.480893"
                                 z3="-0.427588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.593757"
                                 y3="-1.865544"
                                 z3="-1.028852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6548"
                                 y3="0.355019"
                                 z3="-2.228477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.293237"
                                 y3="-1.883281"
                                 z3="0.408216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.868751"
                                 y3="1.275041"
                                 z3="-0.403844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.547749"
                                 y3="-2.775511"
                                 z3="-0.338038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.780305"
                                 y3="-3.438444"
                                 z3="0.852512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 F 1 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.10510319999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.070447 0.000000 2.747248 3.705517 0.000000 5.149402 3.022908 4.475330 0.000000 3.731404 4.191261 5.395375 7.169440 0.000000 7.655111 6.299456 8.114980 8.554659 4.686913 0.000000 3.709092 2.412526 4.597020 5.220050 2.349182 4.126720 0.000000 5.527330 4.770076 6.450528 7.491825 2.348684 2.339236 2.365568 0.000000 2.434607 2.402298 1.449416 3.816506 4.418751 6.875826 3.233108 5.248951 0.000000 1.454836 2.410191 2.450360 4.789841 3.066065 6.391517 2.535261 4.405429 1.537609 0.000000 2.407105 1.458221 3.701355 4.428333 2.763701 5.631844 1.507247 3.734429 2.414437 1.548269 0.000000 2.918848 1.501987 2.538167 2.405629 5.051954 7.264818 3.450179 5.762234 1.552112 2.399426 2.415570 0.000000 4.418636 2.472425 3.343219 1.461385 6.262548 7.626319 4.321042 6.528169 2.587355 3.774283 3.656357 1.521169 0.000000 4.159657 3.711920 5.367734 6.609073 1.262343 3.660705 1.420715 1.398888 4.179704 3.135274 2.481026 4.686146 5.673327 0.000000 4.840210 2.729397 5.197553 4.963438 3.613981 3.651512 1.393494 2.727513 3.776614 3.587942 2.539829 3.732744 4.113088 2.458788 0.000000 6.064836 4.098337 6.331237 6.133417 4.140068 2.439013 2.424077 2.415706 4.967182 4.761622 3.810849 5.055112 5.278669 2.877924 1.373327 0.000000 6.441909 5.054635 6.972738 7.417085 3.696559 1.262375 2.867260 1.435437 5.690982 5.181923 4.373367 6.040268 6.487885 2.547750 2.464824 1.462033 0.000000 3.377732 2.784604 2.129023 4.126432 4.464304 6.170161 3.038975 4.811856 1.114384 2.155530 2.761226 2.190425 2.720521 3.982765 3.296086 4.308684 5.057710 0.000000 2.460381 2.117246 4.452006 5.039494 2.616330 6.027672 2.129507 3.988688 3.327398 2.188823 1.102785 3.189986 4.502219 2.676251 3.255719 4.421509 4.805299 3.819856 0.000000 2.066318 3.363907 2.894512 5.798778 2.576696 6.054417 2.698559 4.002160 2.248231 1.098657 2.242778 3.412096 4.672701 2.824600 3.844350 4.796634 4.931477 2.508982 2.765415 0.000000 2.732535 2.129456 2.685172 2.520639 5.549876 8.224826 4.249472 6.576941 2.190340 2.795636 2.958514 1.105415 2.164457 5.386564 4.693575 6.048045 6.979719 3.097032 3.434709 3.862251 0.000000 4.948924 2.605734 3.917375 2.143257 6.108394 6.800187 3.955899 5.976973 2.931897 4.021069 3.691655 2.166009 1.111505 5.325505 3.429925 4.440276 5.731733 2.653045 4.631332 4.782833 3.072796 0.000000 4.752098 3.413789 3.017220 2.129469 6.873427 8.269873 5.074099 7.190621 2.726178 4.161157 4.408047 2.151126 1.116150 6.345497 4.917197 6.012054 7.166770 2.810486 5.300122 4.958993 2.603033 1.806718 0.000000 3.693481 4.166521 0.990204 4.304131 6.233464 8.529416 5.199936 7.060497 2.012358 3.314730 4.407841 2.821019 3.160040 6.075644 5.583770 6.667810 7.424055 2.378460 5.241786 3.763205 3.015863 3.742638 2.524624 0.000000 4.883992 2.238389 4.988190 3.978808 4.440786 4.593853 2.095358 3.814555 3.569204 3.723646 2.662257 3.150997 3.252554 3.400139 1.091565 2.172499 3.477802 3.161500 3.448911 4.237929 4.124069 2.517486 4.144177 5.248727 0.000000 6.085177 5.684363 7.140152 8.472974 2.547261 2.530766 3.286240 1.025603 6.034501 5.069438 4.535388 6.654463 7.492585 2.060905 3.753000 3.345076 2.102778 5.627822 4.655627 4.509512 7.419261 6.972008 8.120526 7.796124 4.839291 0.000000 6.965494 4.714669 6.989165 6.295351 5.229733 2.733124 3.414028 3.411360 5.642178 5.650149 4.690150 5.592255 5.532065 3.967783 2.151210 1.090196 2.196255 4.904347 5.337923 5.755373 6.616636 4.563179 6.246868 7.200388 2.536887 4.261027 0.000000 6.101889 3.847535 5.201755 0.989880 7.960254 8.904711 5.888395 8.067544 4.582515 5.652590 5.260641 3.279476 2.027367 7.301129 5.431224 6.473403 7.835356 4.726755 5.916450 6.617755 3.482986 2.388967 2.459338 4.888620 4.382884 9.072124 6.473110 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11FN2O5</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="-1.856273"
                                 y3="-2.439419"
                                 z3="-0.529948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.23075"
                                 y3="0.516465"
                                 z3="-1.07687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.901767"
                                 y3="-1.253678"
                                 z3="1.716901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.563332"
                                 y3="2.41326"
                                 z3="-0.761904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.870364"
                                 y3="-2.260746"
                                 z3="-0.590187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.773338"
                                 y3="1.181695"
                                 z3="0.709618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.006341"
                                 y3="-0.084306"
                                 z3="-0.402497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.287554"
                                 y3="-0.504794"
                                 z3="0.061369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.879543"
                                 y3="-0.533155"
                                 z3="0.984295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.998006"
                                 y3="-1.516458"
                                 z3="0.196736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.328724"
                                 y3="-0.609468"
                                 z3="-0.864662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.39933"
                                 y3="0.401867"
                                 z3="-0.140252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.819405"
                                 y3="1.786614"
                                 z3="0.328754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.055617"
                                 y3="-1.039417"
                                 z3="-0.330293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.230618"
                                 y3="1.271316"
                                 z3="-0.170518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.457773"
                                 y3="1.759293"
                                 z3="0.206306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.602319"
                                 y3="0.863035"
                                 z3="0.362109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.215001"
                                 y3="0.044439"
                                 z3="1.66739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.175832"
                                 y3="-1.169973"
                                 z3="-1.801995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.300009"
                                 y3="-2.121393"
                                 z3="0.791632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.234234"
                                 y3="-0.084371"
                                 z3="-0.677329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.920649"
                                 y3="2.374999"
                                 z3="0.614207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.465579"
                                 y3="1.670361"
                                 z3="1.231381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.412733"
                                 y3="-0.623478"
                                 z3="2.284585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3609"
                                 y3="1.90825"
                                 z3="-0.342044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.059583"
                                 y3="-1.176359"
                                 z3="0.130899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.614221"
                                 y3="2.824395"
                                 z3="0.378385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.772213"
                                 y3="3.353871"
                                 z3="-0.535004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 F 1 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.10510319999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7505537 0.2894785 0.2356681</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= 7750 NPrTT= 40293 LenC2= 6992 LenP2D= 23384.</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= 192 RedAO= T EigKep= 2.36D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 185 185 185 186 186 MxSgAt= 28 MxSgA2= 28.</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">-933.547533034250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.010412884637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.537120149613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.588303772724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.577890888087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.914777225521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326473452797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.920586301708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005809076187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.924870335074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004284033366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925406988799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000536653726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925564590907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157602108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925584016761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019425854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925587522122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003505361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925691973799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104451678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692070289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692223234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692302431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692329829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692331011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692331223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692331230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.925692331278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-933.925692331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.298931660561e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.757518550633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.610308369993e+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=175379290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132202 IEndB=      132202 NGot=  2818572288 MDV=  2646787431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2646787431 LenY=  2646750126</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571812 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=175255503.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 2.87D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 1.41D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 8.78D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 7.29D-04 3.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.64D-07 4.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 2.07D-11 5.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 4.35D-15 1.06D-08.</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 417 with 87 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 125.98 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">163.496 7.374 131.861 9.621 8.275 82.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.147 40.246 253.534 39.660 29.032 142.538</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">PT1253.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 20:31:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-24.26571 -18.81012 -18.80001 -18.78822 -18.76863 -18.75552 -14.09164 -14.06630 -10.06545 -10.03000 -10.02929 -10.00907 -9.99927 -9.98798 -9.98566 -9.98545 -9.93490 -1.09002 -1.01049 -0.99205 -0.97072 -0.96604 -0.95659 -0.91329 -0.86614 -0.75616 -0.75002 -0.72311 -0.65861 -0.64844 -0.60813 -0.57687 -0.57027 -0.53817 -0.52598 -0.51895 -0.49147 -0.48617 -0.47532 -0.46368 -0.45559 -0.43724 -0.42529 -0.41165 -0.40750 -0.40674 -0.39300 -0.38443 -0.37669 -0.36762 -0.36313 -0.34709 -0.33768 -0.32454 -0.31245 -0.30420 -0.29797 -0.26619 -0.25857 -0.25579 -0.25441 -0.24563 -0.22967 -0.22417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09118 -0.05457 -0.02596 0.00588 0.01760 0.02386 0.04146 0.05452 0.06060 0.06957 0.07205 0.08159 0.09381 0.10971 0.11097 0.11788 0.11990 0.13564 0.14244 0.15092 0.15948 0.16534 0.16900 0.18430 0.19872 0.20253 0.21149 0.21723 0.23223 0.24070 0.26273 0.27063 0.28263 0.28813 0.30253 0.30636 0.31594 0.32075 0.32410 0.32900 0.33577 0.34295 0.35401 0.36479 0.37070 0.37357 0.38229 0.40598 0.41446 0.41973 0.43222 0.43686 0.45294 0.45890 0.46291 0.49522 0.51638 0.52935 0.55084 0.55778 0.58988 0.61995 0.62307 0.64340 0.65407 0.69868 0.70546 0.73317 0.74450 0.75394 0.75529 0.77137 0.77780 0.80097 0.81010 0.81983 0.82511 0.83477 0.86029 0.87620 0.88309 0.90338 0.91469 0.93711 0.95156 0.96899 0.97803 0.98440 1.01369 1.02796 1.03453 1.05096 1.08156 1.10497 1.11794 1.14693 1.16723 1.18143 1.22079 1.23563 1.25459 1.32894 1.34545 1.38106 1.46771 1.63804 1.67211 1.68330 1.70640 1.79054 1.96189 22.28065 22.36793 22.38861 22.47795 22.48576 22.53076 22.57698 22.59872 22.66633 31.43343 31.46210 41.45594 41.48819 41.52547 41.53978 41.54605 52.98200</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">F O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.198538 -0.276798 -0.399343 -0.429052 -0.253603 -0.239302 -0.202728 -0.396585 -0.180767 -0.043373 -0.067936 -0.034895 -0.333038 0.211668 -0.085980 -0.298139 0.148498 0.214360 0.318905 0.279652 0.287210 0.196557 0.176167 0.345184 0.288100 0.363506 0.256531 0.353737</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F O O O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.198538 -0.276798 -0.054159 -0.075315 -0.253603 -0.239302 -0.202728 -0.033078 0.033593 0.236279 0.250969 0.252315 0.039687 0.211668 0.202120 -0.041608 0.148498</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.54134909e+00 1.85534982e+00 1.26124828e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63496076e+02 7.37374017e+00 1.31861340e+02 9.62085649e+00 8.27514492e+00 8.25705813e+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">-5.5986 -0.0004 0.0010 0.0012 7.6535 15.4343 26.3520 41.9608 54.3191</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">26.3208 41.9516 54.2781 84.1555 96.3916 141.9765 169.7035 174.2396 204.7213 214.1348 234.3009 241.3556 260.6740 281.6039 295.3961 336.2745 377.6846 400.3171 416.0710 478.9683 517.9131 531.0350 550.2720 593.2446 657.1810 684.5080 700.2717 727.8399 747.7443 770.2770 799.4541 810.1006 824.4948 869.0853 934.8454 940.0454 968.6155 981.3264 1006.0983 1018.9040 1027.9694 1048.1801 1054.4986 1072.5160 1118.8918 1147.0621 1191.2230 1197.6039 1204.3188 1219.2347 1227.5157 1248.3932 1256.0888 1278.2392 1306.8751 1323.0336 1327.6856 1340.8344 1350.0825 1364.9517 1388.7825 1410.5749 1428.6903 1454.1450 1596.4286 1639.5661 1666.4522 2904.7646 2940.5902 2976.1036 3053.9254 3067.7517 3124.6874 3189.2201 3216.1469 3520.6240 3569.5778 3575.5560</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.1500 7.7188 6.5091 6.6334 4.7031 8.2874 7.1588 2.9591 1.9627 2.2250 2.8517 1.8373 3.5944 6.0601 7.2933 5.9871 9.5626 4.0636 3.4811 3.3570 6.7818 7.4136 6.5245 6.0880 4.6453 3.0323 2.4177 4.7886 7.6506 1.8302 3.4160 1.9042 4.9926 3.2887 3.0782 3.1635 1.3753 4.5271 3.0048 2.6371 3.5237 2.8816 2.4356 3.8782 2.4198 3.3669 1.1898 1.2933 2.5106 1.1126 1.3612 1.3649 1.7072 1.2834 1.5176 1.2392 2.0168 1.4473 1.4148 1.7642 1.5718 3.1373 1.5801 1.0838 5.9271 10.6719 6.1177 1.0618 1.0826 1.0969 1.0861 1.0877 1.0899 1.0892 1.0983 1.0770 1.0667 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0025 0.0080 0.0113 0.0277 0.0257 0.0984 0.1215 0.0529 0.0485 0.0601 0.0922 0.0631 0.1439 0.2831 0.3750 0.3989 0.8037 0.3837 0.3551 0.4537 1.0718 1.2318 1.1640 1.2624 1.1820 0.8371 0.6985 1.4946 2.5203 0.6398 1.2864 0.7363 1.9996 1.4635 1.5850 1.6471 0.7603 2.5686 1.7920 1.6130 2.1938 1.8654 1.5957 2.6284 1.7849 2.6101 0.9947 1.0929 2.1454 0.9745 1.2085 1.2533 1.5870 1.2355 1.5271 1.2780 2.0946 1.5331 1.5194 1.9365 1.7861 3.6779 1.9003 1.3503 8.9000 16.9025 10.0098 5.2788 5.5155 5.7242 5.9683 6.0310 6.2696 6.5271 6.6933 7.8655 8.0078 8.0353</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.0527 1.3346 6.2142 2.3347 5.1048 0.6661 1.6029 24.5348 67.9041 71.3319 50.2915 65.4364 39.3482 26.7094 24.8616 5.5950 9.4453 4.9162 13.1420 28.0051 5.7842 26.9420 6.8122 6.7006 29.4613 22.9544 9.1075 16.3991 5.6709 58.2471 8.2635 109.4307 15.0681 13.5240 70.8240 1.4050 5.5301 84.5528 81.4339 21.7556 193.5792 50.8552 20.9221 27.8281 8.5440 16.7727 18.1472 11.1395 39.4902 15.0284 46.4595 13.7377 116.5483 4.0738 32.0237 15.3670 84.3385 10.7683 1.9582 17.2651 3.7075 95.9020 3.8280 9.1900 23.8578 267.4857 756.4461 76.7199 40.2672 59.6134 22.8060 3.5863 7.5925 7.3288 0.2938 61.1365 11.1533 8.2789</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.06 -0.02 -0.11 -0.04 -0.08 -0.07 0.02 -0.07 -0.04 0.21 0.15 0.16 -0.01 -0.04 0.22 -0.08 0.11 0.01 -0.03 -0.02 -0.03 -0.05 0.03 0.12 0.03 -0.07 -0.03 -0.02 -0.07 -0.08 -0.02 -0.05 -0.06 0.03 -0.01 0.02 0.17 0.01 0.11 -0.03 -0.01 0.11 -0.04 0.01 -0.19 -0.06 0.05 -0.18 -0.07 0.07 -0.02 0.06 -0.13 -0.02 0.01 -0.03 -0.07 -0.02 -0.11 -0.12 -0.05 0.07 0.07 0.23 -0.10 0.13 0.18 0.02 0.11 0.07 -0.08 0.02 -0.03 -0.01 -0.30 -0.06 0.04 0.23 -0.06 0.07 -0.31 0.27 0.14 0.24 -0.07 -0.03 0.12 -0.05 -0.12 -0.14 0.17 0.13 0.17 0.11 0.03 -0.03 0.07 0.01 -0.26 -0.17 0.03 0.24 -0.03 -0.04 -0.11 -0.03 0.03 -0.05 0.12 0.05 0.02 0.02 -0.02 0.00 -0.03 -0.09 -0.08 0.05 0.00 0.01 0.16 0.05 -0.04 0.01 0.00 -0.15 -0.11 -0.05 0.01 -0.15 -0.02 0.12 -0.12 0.01 0.12 0.20 0.07 -0.08 -0.02 -0.14 -0.05 0.05 -0.02 -0.02 -0.03 0.00 0.13 0.21 0.02 -0.14 0.22 0.14 0.01 0.25 0.18 0.18 -0.13 -0.08 0.01 -0.01 0.06 -0.07 -0.21 -0.03 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               <property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000060276 -0.000209232 0.000045055</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000041231 0.000049311 0.000084673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000047877 -0.000042138 0.000020013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000016691 0.000040028 -0.000054579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000032942 -0.000002358 0.000077933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000038534 -0.000008453 0.000004207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000045479 -0.000030359 0.000056768</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000011174 -0.000008748 -0.000018077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000071510 0.000000269 -0.000038580</array>
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                  </atom>
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                        id="a2"
                        x3="-1.315527"
                        y3="-0.495548"
                        z3="1.112815"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.144511"
                        y3="1.036285"
                        z3="-1.722527"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.59436"
                        y3="-2.479077"
                        z3="1.010318"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.672752"
                        y3="2.337071"
                        z3="0.329791"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.638155"
                        y3="-1.092977"
                        z3="-0.85693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.874544"
                        y3="0.1277"
                        z3="0.315674"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.12228"
                        y3="0.586253"
                        z3="-0.261668"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.073133"
                        y3="0.396718"
                        z3="-0.985024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.19633"
                        y3="1.455842"
                        z3="-0.296755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.459361"
                        y3="0.64105"
                        z3="0.794174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.520578"
                        y3="-0.478132"
                        z3="0.216426"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.911666"
                        y3="-1.902752"
                        z3="-0.146153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.888501"
                        y3="1.107568"
                        z3="0.141951"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.134704"
                        y3="-1.23273"
                        z3="0.162796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.362713"
                        y3="-1.706696"
                        z3="-0.228839"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.470718"
                        y3="-0.788094"
                        z3="-0.485812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.415264"
                        y3="-0.203812"
                        z3="-1.654668"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29096"
                        y3="1.266075"
                        z3="1.686989"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.540742"
                        y3="2.041547"
                        z3="-0.955694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.350915"
                        y3="0.016536"
                        z3="0.752884"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.005029"
                        y3="-2.480893"
                        z3="-0.427588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.593757"
                        y3="-1.865544"
                        z3="-1.028852"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6548"
                        y3="0.355019"
                        z3="-2.228477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.293237"
                        y3="-1.883281"
                        z3="0.408216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.868751"
                        y3="1.275041"
                        z3="-0.403844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.547749"
                        y3="-2.775511"
                        z3="-0.338038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.780305"
                        y3="-3.438444"
                        z3="0.852512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.10510319999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,11,13,15H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
