<?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-KIMIK2152</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158857</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="0.1119"
                        y3="-0.3192"
                        z3="1.4113"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.5690"
                        y3="1.7248"
                        z3="1.6958"/>
                  <atom elementType="F" id="a3" x3="1.9902" y3="1.6020" z3="1.1199"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.8157"
                        y3="2.6028"
                        z3="-0.4046"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.8468"
                        y3="1.2995"
                        z3="-1.4239"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.9452"
                        y3="0.4729"
                        z3="-2.0422"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.6667"
                        y3="1.7799"
                        z3="-0.7898"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-0.9692"
                        y3="-0.2406"
                        z3="-1.2011"/>
                  <atom elementType="F"
                        id="a9"
                        x3="1.2063"
                        y3="-1.6197"
                        z3="-0.3469"/>
                  <atom elementType="F"
                        id="a10"
                        x3="2.7967"
                        y3="-1.3643"
                        z3="-1.7987"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.0198"
                        y3="0.9359"
                        z3="1.3798"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-2.3473"
                        y3="-1.1109"
                        z3="1.0762"/>
                  <atom elementType="F"
                        id="a13"
                        x3="3.5616"
                        y3="-2.3543"
                        z3="0.5641"/>
                  <atom elementType="F"
                        id="a14"
                        x3="2.7748"
                        y3="-0.6470"
                        z3="1.6487"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-3.4460"
                        y3="-1.0640"
                        z3="-1.4915"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-4.1259"
                        y3="0.9766"
                        z3="-1.1358"/>
                  <atom elementType="F"
                        id="a17"
                        x3="5.4335"
                        y3="-0.5674"
                        z3="1.3571"/>
                  <atom elementType="F"
                        id="a18"
                        x3="4.4831"
                        y3="1.0276"
                        z3="0.2250"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-4.7628"
                        y3="-1.9114"
                        z3="0.7630"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-6.0385"
                        y3="-0.9316"
                        z3="-0.7083"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-5.4758"
                        y3="0.1183"
                        z3="1.1204"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.3271"
                        y3="-0.7286"
                        z3="-0.8735"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.0981"
                        y3="1.3724"
                        z3="0.1163"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.1778"
                        y3="0.8259"
                        z3="0.7466"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.7885"
                        y3="0.5658"
                        z3="-0.9749"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.3490"
                        y3="0.5927"
                        z3="-0.1987"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.2799"
                        y3="-0.8382"
                        z3="-0.6498"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.6291"
                        y3="0.0466"
                        z3="0.4217"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.3104"
                        y3="-1.0161"
                        z3="0.4570"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.8008"
                        y3="-0.1878"
                        z3="-0.5186"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.6399"
                        y3="-0.3139"
                        z3="0.2880"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.0319"
                        y3="-0.7288"
                        z3="0.1677"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.1618"
                        y3="-0.2313"
                        z3="-0.8946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 1 F 21 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">535.0728671999997</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/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/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-13976.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=000158857.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">000158857</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 22 23 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">24 24 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 31 33 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3554 1.3646 1.3623 1.3656 1.3638 1.3634 1.3637 1.3577 1.362 1.3652 1.3644 1.3593 1.3658 1.3577 1.3565 1.3574 1.3554 1.3521 1.3511 1.3497 1.3499 1.4118 0.9718 1.5244 1.5225 1.5231 1.5226 1.5237 1.5227 1.5205 1.513 1.5097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">31 3 3 3 4 4 24 1 1 1 2 2 23 5 5 5 6 6 23 7 7 7 8 8 24 9 9 9 10 10 25 11 11 11 12 12 26 13 13 13 14 14 27 15 15 15 16 16 28 17 17 17 18 18 22 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">33 4 24 25 24 25 25 2 23 26 23 26 26 6 23 27 23 27 27 8 24 28 24 28 28 10 25 29 25 29 29 12 26 30 26 30 30 14 27 31 27 31 31 16 28 32 28 32 32 18 22 29 22 29 29 20 21 30 21 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">106.5954 105.3416 107.6931 108.6841 107.9163 107.3205 119.075 106.0626 109.0721 109.8398 106.9418 108.1885 116.2242 105.005 107.6281 108.4169 108.4621 107.6936 118.8054 106.2277 108.3531 107.0236 109.6998 108.3995 116.6279 105.3328 108.7942 107.7441 107.3269 108.0887 118.773 106.0391 107.0311 108.3054 109.0915 109.0415 116.7975 105.6703 107.2143 107.5704 109.8325 108.5735 117.3397 106.8951 109.9711 107.9297 109.482 108.59 113.7343 106.8712 107.9982 109.8521 108.0315 111.3319 112.5365 107.6377 107.6867 110.5817 107.8842 111.5276 111.3523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">33 33 33 3 3 3 4 4 4 25 25 25 3 3 3 4 4 4 24 24 24 1 1 1 2 2 2 23 23 23 5 5 5 6 6 6 23 23 23 7 7 7 8 8 8 24 24 24 9 9 9 10 10 10 25 25 25 11 11 11 12 12 12 26 26 26 13 13 13 14 14 14 27 27 27 15 15 15 16 16 16 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">31 31 31 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">17 18 29 1 2 26 1 2 26 1 2 26 5 6 27 5 6 27 5 6 27 7 8 28 7 8 28 7 8 28 9 10 29 9 10 29 9 10 29 11 12 30 11 12 30 11 12 30 13 14 31 13 14 31 13 14 31 15 16 32 15 16 32 15 16 32 17 18 22 17 18 22 17 18 22 19 20 21 19 20 21 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-58.3464 56.9103 -179.7728 -59.4116 54.8786 175.7956 -172.6776 -58.3875 62.5296 64.7905 179.0807 -60.0023 -59.8602 -172.9695 63.7152 53.5943 -59.5149 177.1697 176.4212 63.3119 -60.0035 176.3598 -68.0763 55.6038 61.0088 176.5727 -59.7472 -59.2405 56.3234 -179.9965 -173.1555 -59.6543 63.1917 -60.0357 53.4655 176.3116 63.6586 177.1598 -59.9942 -62.9681 -177.2865 58.5472 -177.1639 68.5176 -55.6486 58.4905 -55.8279 -179.9941 54.7666 -59.5852 175.8282 -58.5983 -172.9502 62.4632 178.9351 64.5832 -60.0033 179.6728 62.508 -59.1564 -65.3635 177.4717 55.8073 58.8283 -58.3366 179.999 -59.4842 -177.6648 60.8798 54.425 -63.7556 174.7891 179.6401 61.4595 -59.9958 62.6156 -57.1236 -177.6986 178.1529 58.4136 -62.1613 -59.6885 -179.4278 59.9973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 18915 NPrTT= 103053 LenC2= 14213 LenP2D= 44044.</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= 322 RedAO= T EigKep= 1.39D-03 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 17 out of a maximum of 187</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="93">0.00297 0.00483 0.00492 0.00510 0.00600 0.00645 0.00850 0.00887 0.01531 0.01990 0.04296 0.04427 0.04705 0.05140 0.05263 0.05316 0.05437 0.05532 0.06938 0.07021 0.07112 0.07146 0.07352 0.07509 0.07680 0.07920 0.08431 0.08673 0.08836 0.09025 0.13162 0.13715 0.14384 0.14706 0.14817 0.15287 0.15386 0.15583 0.15668 0.17309 0.17693 0.18093 0.19394 0.20124 0.20446 0.20688 0.21012 0.21559 0.21779 0.22130 0.23646 0.24169 0.24876 0.25012 0.25030 0.25135 0.25251 0.25355 0.28724 0.28945 0.29612 0.29822 0.30140 0.30364 0.30442 0.30711 0.31421 0.32734 0.34397 0.36920 0.43887 0.48194 0.49788 0.51478 0.51821 0.51886 0.51978 0.52182 0.52255 0.52456 0.52528 0.52654 0.53032 0.53106 0.53301 0.53474 0.53522 0.53562 0.54004 0.54277 0.54617 0.54829 0.55015</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.59327681D-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">0.00193576 0.00000211 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000143 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.66346 2.68109 2.67173 2.67252 2.67379 2.67907 2.66482 2.67073 2.68040 2.66759 2.67004 2.66802 2.67436 2.66792 2.66243 2.67149 2.70817 2.71200 2.64744 2.64130 2.63887 2.59440 1.87507 2.99815 2.98804 2.98187 2.98784 2.98942 2.98844 2.98065 2.96120 2.97797 1.97021 1.87240 1.84772 1.88525 1.87272 1.84924 2.12421 1.88107 1.89215 1.90340 1.83368 1.87211 2.07255 1.87479 1.85588 1.87268 1.86151 1.85279 2.13346 1.89286 1.91060 1.88577 1.89154 1.88881 1.99207 1.87169 1.87237 1.85432 1.84393 1.88224 2.12664 1.88707 1.89638 1.89114 1.90580 1.88645 1.99434 1.87661 1.83843 1.87339 1.89052 1.89213 2.08317 1.89178 1.89951 1.88545 1.90743 1.87451 2.00237 1.81832 1.96023 1.87968 1.96363 1.91570 1.92211 1.89325 1.89969 1.93113 1.88842 1.90883 1.94139 -0.99247 1.05263 -3.08733 -0.96931 1.03805 3.13033 -2.96471 -0.95736 1.13492 1.18812 -3.08770 -0.99543 -1.10340 -3.10023 1.05109 0.89849 -1.09835 3.05298 3.03989 1.04305 -1.08880 -2.84891 -0.78746 1.31843 1.40162 -2.82011 -0.71423 -0.67081 1.39064 -2.78666 -3.07812 -1.08545 1.06609 -1.07760 0.91507 3.06660 1.05832 3.05099 -1.08066 -0.73871 -2.79328 1.37516 -2.78495 1.44367 -0.67107 1.39084 -0.66373 -2.77848 1.05585 -0.94799 -3.12279 -0.94629 -2.95014 1.15825 -3.07992 1.19942 -0.97538 -2.78647 1.43375 -0.67223 -0.74546 -2.80843 1.36878 1.37994 -0.68302 -2.78899 -0.91386 -2.88302 1.22905 1.10846 -0.86070 -3.03181 -3.00070 1.31332 -0.85779 1.29303 -0.79147 -2.87635 -2.95292 1.24577 -0.83912 -0.82890 -2.91341 1.28490</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00002 -0.00007 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00008 -0.00007 0.00000 0.00007 -0.00004 -0.00001 -0.00002 -0.00012 -0.00007 -0.00007 -0.00006 -0.00001 -0.00007 0.00004 -0.00001 0.00010 0.00001 0.00000 0.00010 0.00001 -0.00009 -0.00005 0.00003 -0.00008 0.00014 -0.00005 -0.00001 0.00001 -0.00005 0.00003 -0.00003 0.00006 -0.00005 0.00007 -0.00004 -0.00004 0.00005 0.00000 -0.00004 -0.00003 0.00007 0.00007 0.00003 -0.00010 -0.00005 0.00007 0.00004 0.00004 0.00001 -0.00012 -0.00005 0.00011 0.00004 0.00009 0.00006 -0.00024 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00001 0.00000 -0.00007 0.00004 -0.00002 -0.00006 -0.00004 -0.00003 0.00010 -0.00001 -0.00002 0.00005 0.00004 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00004 0.00000 0.00003 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 0.00003 -0.00001 -0.00004 -0.00003 -0.00007 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00008 0.00007 -0.00007 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 -0.00014 0.00004 -0.00001 -0.00010 0.00011 0.00003 0.00000 0.00020 0.00011 -0.00003 -0.00004 -0.00010 0.00018 -0.00002 -0.00023 0.00003 -0.00011 -0.00011 -0.00001 -0.00002 0.00021 -0.00007 -0.00023 -0.00003 -0.00021 0.00019 -0.00012 0.00002 -0.00003 0.00006 -0.00010 0.00013 -0.00013 0.00019 -0.00005 -0.00007 0.00015 -0.00010 -0.00012 -0.00002 -0.00009 0.00003 0.00023 -0.00005 -0.00003 0.00004 -0.00004 0.00008 -0.00014 0.00008 -0.00009 0.00015 0.00004 0.00004 0.00005 -0.00018 -0.00019 0.00000 0.00033 0.00007 -0.00006 -0.00015 0.00000 0.00005 0.00005 -0.00001 0.00001 -0.00008 0.00001 -0.00026 -0.00013 0.00006 -0.00018 0.00048 -0.00006 0.00006 0.00005 0.00008 -0.00007 -0.00006 0.00007 -0.00002 -0.00003 -0.00010 -0.00020 0.00028 0.00003 0.00005 -0.00003 0.00131 0.00121 0.00129 0.00141 0.00130 0.00139 0.00140 0.00129 0.00138 -0.00007 0.00007 -0.00025 -0.00026 -0.00012 -0.00044 -0.00018 -0.00004 -0.00036 -0.00070 -0.00066 -0.00073 -0.00060 -0.00056 -0.00063 -0.00056 -0.00052 -0.00059 0.00028 0.00027 0.00024 0.00021 0.00020 0.00016 0.00044 0.00042 0.00039 -0.00050 -0.00031 -0.00017 -0.00037 -0.00018 -0.00005 -0.00043 -0.00024 -0.00010 -0.00001 -0.00002 0.00004 0.00006 0.00005 0.00011 0.00010 0.00009 0.00015 -0.00108 -0.00098 -0.00111 -0.00116 -0.00105 -0.00119 -0.00122 -0.00112 -0.00126 -0.00008 0.00000 -0.00001 -0.00005 0.00002 0.00001 -0.00012 -0.00005 -0.00006 -0.00258 -0.00252 -0.00244 -0.00272 -0.00267 -0.00259 -0.00247 -0.00241 -0.00233</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00001 -0.00008 -0.00008 0.00001 0.00002 -0.00002 0.00004 0.00027 -0.00017 -0.00002 0.00021 -0.00016 -0.00007 -0.00006 -0.00041 -0.00026 -0.00009 -0.00008 0.00006 -0.00030 0.00007 0.00034 0.00011 0.00016 0.00017 0.00020 0.00013 -0.00045 0.00007 0.00033 -0.00013 0.00057 -0.00050 -0.00008 -0.00001 -0.00012 0.00013 0.00013 -0.00005 -0.00024 0.00016 -0.00005 0.00007 -0.00006 0.00008 -0.00014 -0.00017 0.00027 0.00027 -0.00011 -0.00012 -0.00022 0.00027 0.00032 -0.00016 0.00029 -0.00049 0.00004 0.00007 0.00006 0.00014 -0.00013 -0.00015 -0.00003 -0.00030 -0.00002 -0.00021 0.00002 0.00053 0.00007 -0.00002 0.00014 -0.00005 -0.00008 -0.00005 0.00029 0.00030 -0.00029 -0.00022 0.00009 -0.00014 -0.00001 -0.00015 0.00011 0.00004 0.00005 -0.00003 0.00005 -0.00003 -0.00006 0.00007 0.00009 -0.00011 -0.00015 -0.00024 -0.00017 0.00066 0.00049 0.00051 0.00070 0.00053 0.00055 0.00044 0.00027 0.00030 -0.00178 -0.00166 -0.00167 -0.00187 -0.00176 -0.00176 -0.00162 -0.00150 -0.00150 -0.00006 -0.00027 -0.00034 0.00029 0.00008 0.00001 0.00019 -0.00002 -0.00009 0.00174 0.00188 0.00171 0.00165 0.00179 0.00162 0.00183 0.00197 0.00179 -0.00027 0.00006 -0.00017 -0.00034 -0.00001 -0.00023 -0.00002 0.00031 0.00009 -0.00106 -0.00112 -0.00092 -0.00108 -0.00113 -0.00094 -0.00103 -0.00108 -0.00089 -0.00107 -0.00147 -0.00132 -0.00111 -0.00151 -0.00136 -0.00102 -0.00142 -0.00127 0.00024 0.00017 0.00011 0.00037 0.00029 0.00023 0.00019 0.00011 0.00005 0.00189 0.00180 0.00173 0.00212 0.00204 0.00197 0.00181 0.00173 0.00165</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00003 -0.00012 -0.00009 -0.00004 -0.00001 -0.00005 0.00004 0.00014 -0.00013 -0.00003 0.00011 -0.00005 -0.00004 -0.00006 -0.00020 -0.00015 -0.00012 -0.00013 -0.00004 -0.00012 0.00005 0.00011 0.00015 0.00005 0.00006 0.00019 0.00011 -0.00025 0.00000 0.00010 -0.00016 0.00037 -0.00030 -0.00020 0.00002 -0.00015 0.00018 0.00003 0.00008 -0.00038 0.00036 -0.00010 0.00000 0.00009 -0.00002 -0.00027 -0.00020 0.00018 0.00030 0.00012 -0.00017 -0.00025 0.00030 0.00028 -0.00008 0.00015 -0.00041 -0.00005 0.00021 0.00010 0.00018 -0.00009 -0.00033 -0.00022 -0.00030 0.00031 -0.00015 -0.00005 0.00038 0.00007 0.00002 0.00019 -0.00006 -0.00007 -0.00013 0.00030 0.00004 -0.00042 -0.00017 -0.00009 0.00034 -0.00007 -0.00010 0.00016 0.00012 -0.00002 -0.00009 0.00012 -0.00006 -0.00009 -0.00003 -0.00011 0.00017 -0.00012 -0.00019 -0.00020 0.00197 0.00170 0.00180 0.00211 0.00183 0.00194 0.00184 0.00157 0.00167 -0.00185 -0.00159 -0.00192 -0.00214 -0.00188 -0.00220 -0.00180 -0.00154 -0.00186 -0.00076 -0.00093 -0.00107 -0.00031 -0.00049 -0.00062 -0.00037 -0.00055 -0.00068 0.00203 0.00215 0.00195 0.00186 0.00198 0.00178 0.00227 0.00239 0.00218 -0.00077 -0.00025 -0.00034 -0.00071 -0.00019 -0.00028 -0.00045 0.00007 -0.00002 -0.00107 -0.00113 -0.00088 -0.00102 -0.00108 -0.00083 -0.00093 -0.00099 -0.00074 -0.00216 -0.00245 -0.00244 -0.00227 -0.00256 -0.00255 -0.00225 -0.00254 -0.00253 0.00017 0.00017 0.00010 0.00031 0.00032 0.00024 0.00006 0.00007 -0.00001 -0.00069 -0.00072 -0.00071 -0.00060 -0.00063 -0.00062 -0.00066 -0.00068 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.66343 2.68096 2.67164 2.67248 2.67378 2.67903 2.66486 2.67087 2.68026 2.66755 2.67015 2.66797 2.67432 2.66786 2.66223 2.67133 2.70805 2.71187 2.64741 2.64118 2.63892 2.59450 1.87522 2.99820 2.98811 2.98206 2.98795 2.98918 2.98844 2.98074 2.96104 2.97834 1.96991 1.87220 1.84773 1.88510 1.87290 1.84927 2.12429 1.88069 1.89251 1.90330 1.83367 1.87220 2.07253 1.87452 1.85568 1.87285 1.86181 1.85291 2.13329 1.89261 1.91090 1.88605 1.89146 1.88896 1.99166 1.87164 1.87258 1.85441 1.84411 1.88215 2.12631 1.88685 1.89608 1.89145 1.90565 1.88640 1.99473 1.87668 1.83845 1.87358 1.89046 1.89207 2.08304 1.89208 1.89955 1.88504 1.90726 1.87442 2.00271 1.81825 1.96014 1.87985 1.96375 1.91568 1.92202 1.89338 1.89964 1.93104 1.88839 1.90872 1.94156 -0.99259 1.05244 -3.08753 -0.96733 1.03975 3.13213 -2.96261 -0.95552 1.13686 1.18996 -3.08614 -0.99375 -1.10525 -3.10183 1.04918 0.89635 -1.10023 3.05078 3.03809 1.04152 -1.09066 -2.84966 -0.78839 1.31736 1.40131 -2.82060 -0.71485 -0.67118 1.39009 -2.78734 -3.07609 -1.08330 1.06803 -1.07574 0.91705 3.06838 1.06059 3.05338 -1.07847 -0.73948 -2.79353 1.37482 -2.78566 1.44348 -0.67135 1.39039 -0.66366 -2.77849 1.05478 -0.94913 -3.12367 -0.94731 -2.95122 1.15742 -3.08085 1.19843 -0.97612 -2.78863 1.43130 -0.67466 -0.74774 -2.81099 1.36623 1.37770 -0.68556 -2.79152 -0.91369 -2.88285 1.22915 1.10877 -0.86038 -3.03157 -3.00064 1.31339 -0.85780 1.29234 -0.79219 -2.87706 -2.95352 1.24514 -0.83974 -0.82956 -2.91409 1.28422</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">0.000245 0.000046 0.009458 0.001936</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.204290e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 22 23 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">24 24 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 31 33 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4094 1.4188 1.4138 1.4142 1.4149 1.4177 1.4102 1.4133 1.4184 1.4116 1.4129 1.4119 1.4152 1.4118 1.4089 1.4137 1.4331 1.4351 1.401 1.3977 1.3964 1.3729 0.9922 1.5866 1.5812 1.5779 1.5811 1.5819 1.5814 1.5773 1.567 1.5759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">31 3 3 3 4 4 24 1 1 1 2 2 23 5 5 5 6 6 23 7 7 7 8 8 24 9 9 9 10 10 25 11 11 11 12 12 26 13 13 13 14 14 27 15 15 15 16 16 28 17 17 17 18 18 22 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">33 4 24 25 24 25 25 2 23 26 23 26 26 6 23 27 23 27 27 8 24 28 24 28 28 10 25 29 25 29 29 12 26 30 26 30 30 14 27 31 27 31 31 16 28 32 28 32 32 18 22 29 22 29 29 20 21 30 21 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">112.8847 107.2806 105.8665 108.0169 107.2988 105.9539 121.708 107.7773 108.4125 109.0567 105.0619 107.2639 118.7484 107.4175 106.334 107.2964 106.6565 106.157 122.2383 108.4528 109.4692 108.0464 108.3772 108.2209 114.1371 107.24 107.2787 106.2444 105.6496 107.8444 121.8477 108.121 108.6547 108.3545 109.1941 108.0856 114.2675 107.5221 105.3342 107.3373 108.3187 108.4113 119.3569 108.391 108.8342 108.0286 109.2875 107.4014 114.7273 104.1819 112.3131 107.6979 112.5079 109.7618 110.129 108.4754 108.8444 110.6458 108.1985 109.3678 111.2337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">33 33 33 3 3 3 4 4 4 25 25 25 3 3 3 4 4 4 24 24 24 1 1 1 2 2 2 23 23 23 5 5 5 6 6 6 23 23 23 7 7 7 8 8 8 24 24 24 9 9 9 10 10 10 25 25 25 11 11 11 12 12 12 26 26 26 13 13 13 14 14 14 27 27 27 15 15 15 16 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">31 31 31 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">17 18 29 1 2 26 1 2 26 1 2 26 5 6 27 5 6 27 5 6 27 7 8 28 7 8 28 7 8 28 9 10 29 9 10 29 9 10 29 11 12 30 11 12 30 11 12 30 13 14 31 13 14 31 13 14 31 15 16 32 15 16 32 15 16 32 17 18 22 17 18 22 17 18 22 19 20 21 19 20 21 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-56.8644 60.3115 -176.8907 -55.5371 59.476 179.3547 -169.8656 -54.8525 65.0262 68.0745 -176.9124 -57.0337 -63.2202 -177.6304 60.2232 51.4794 -62.9307 174.9229 174.1728 59.7626 -62.3838 -163.2304 -45.118 75.5403 80.307 -161.5806 -40.9223 -38.4349 79.6776 -159.6641 -176.3633 -62.1918 61.0823 -61.7421 52.4294 175.7035 60.6373 174.8088 -61.917 -42.3251 -160.0431 78.791 -159.5657 82.7164 -38.4496 79.689 -38.029 -159.1949 60.4958 -54.316 -178.9228 -54.2187 -169.0304 66.3627 -176.4664 68.7219 -55.885 -159.6531 82.1478 -38.5157 -42.7119 -160.9109 78.4256 79.065 -39.1341 -159.7976 -52.3602 -165.1846 70.4195 63.5101 -49.3143 -173.7102 -171.9277 75.2479 -49.1479 74.0854 -45.3478 -164.8028 -169.1896 71.3772 -48.0778 -47.4926 -166.9258</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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</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="0.1119"
                                 y3="-0.3192"
                                 z3="1.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.5690"
                                 y3="1.7248"
                                 z3="1.6958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="1.9902" y3="1.6020" z3="1.1199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.8157"
                                 y3="2.6028"
                                 z3="-0.4046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.8468"
                                 y3="1.2995"
                                 z3="-1.4239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.9452"
                                 y3="0.4729"
                                 z3="-2.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.6667"
                                 y3="1.7799"
                                 z3="-0.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-0.9692"
                                 y3="-0.2406"
                                 z3="-1.2011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="1.2063"
                                 y3="-1.6197"
                                 z3="-0.3469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="2.7967"
                                 y3="-1.3643"
                                 z3="-1.7987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.0198"
                                 y3="0.9359"
                                 z3="1.3798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-2.3473"
                                 y3="-1.1109"
                                 z3="1.0762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="3.5616"
                                 y3="-2.3543"
                                 z3="0.5641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="2.7748"
                                 y3="-0.6470"
                                 z3="1.6487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-3.4460"
                                 y3="-1.0640"
                                 z3="-1.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.1259"
                                 y3="0.9766"
                                 z3="-1.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="5.4335"
                                 y3="-0.5674"
                                 z3="1.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="4.4831"
                                 y3="1.0276"
                                 z3="0.2250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-4.7628"
                                 y3="-1.9114"
                                 z3="0.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-6.0385"
                                 y3="-0.9316"
                                 z3="-0.7083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.4758"
                                 y3="0.1183"
                                 z3="1.1204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="5.3271"
                                 y3="-0.7286"
                                 z3="-0.8735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.0981"
                                 y3="1.3724"
                                 z3="0.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.1778"
                                 y3="0.8259"
                                 z3="0.7466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.7885"
                                 y3="0.5658"
                                 z3="-0.9749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.3490"
                                 y3="0.5927"
                                 z3="-0.1987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.2799"
                                 y3="-0.8382"
                                 z3="-0.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.6291"
                                 y3="0.0466"
                                 z3="0.4217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.3104"
                                 y3="-1.0161"
                                 z3="0.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.8008"
                                 y3="-0.1878"
                                 z3="-0.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.6399"
                                 y3="-0.3139"
                                 z3="0.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.0319"
                                 y3="-0.7288"
                                 z3="0.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.1618"
                                 y3="-0.2313"
                                 z3="-0.8946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 1 F 21 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">535.0728671999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.611999 6.934071 8.782617 7.166381 4.573732 5.082088 7.058617 8.896825 2.601479 3.361607 9.386044 8.302842 3.512825 2.765745 10.933391 10.040332 2.180776 2.182445 0.000000 5.708435 6.883638 4.532134 5.627684 3.250849 4.691536 7.430533 6.323675 4.248807 2.768219 8.804468 7.927414 2.797603 3.589204 8.801233 9.609148 2.238947 2.236801 10.289958 11.368613 11.017964 0.000000 2.347579 2.323409 1.362267 1.365639 2.331412 2.343417 2.937889 2.934458 3.029674 3.747265 4.329442 4.354190 4.489727 3.039334 5.400918 5.386519 4.908982 3.404251 6.749201 7.544497 6.767359 4.824764 0.000000 1.355362 1.364566 2.332790 2.338734 3.752809 3.027068 2.342534 2.357387 3.015366 4.485887 2.913762 2.926869 4.912239 3.420682 4.388843 4.376486 5.813835 4.694330 5.339972 6.289145 5.358099 5.945176 1.524422 0.000000 3.047649 3.746161 2.345758 2.328294 1.363787 1.363420 3.666975 2.882075 2.347286 2.328175 5.366688 4.911535 3.746917 3.054005 5.506643 5.930832 4.473074 2.985614 7.216394 7.973407 7.573678 3.769276 1.522489 2.626319 0.000000 2.357518 2.340765 3.729296 2.961220 4.427801 2.945539 1.363736 1.357734 3.383229 4.855582 2.324010 2.350367 5.777600 4.685666 2.968736 2.955792 7.054690 5.863621 4.341591 4.957277 4.358389 6.838969 2.587558 1.523051 3.232200 0.000000 3.036070 4.492999 3.028257 3.747597 2.343153 2.332206 4.738111 3.349285 1.362023 1.365223 5.945883 4.946152 2.326987 2.358937 5.791837 6.675625 3.747822 3.016716 7.262740 8.319130 8.012452 3.057365 2.621128 3.280160 1.522623 3.926816 0.000000 2.937039 2.946812 4.923889 4.368475 5.912823 4.362127 2.323419 2.339066 4.251775 6.029935 1.364352 1.359260 6.641488 5.584688 2.358197 2.351833 8.139870 7.182231 2.915978 3.722604 2.932068 8.098123 3.967749 2.592632 4.662108 1.523738 5.101888 0.000000 3.409804 4.908860 3.006129 4.479098 3.019058 3.749306 5.843257 4.654640 2.331914 2.339511 6.688295 5.692272 1.365779 1.357664 7.031919 7.861706 2.349269 2.367648 8.128454 9.421624 8.883933 2.433098 3.273420 3.955297 2.620863 4.972745 1.522690 6.033924 0.000000 4.364745 4.359603 6.278833 5.395602 6.871842 5.028160 2.915437 2.913169 5.210650 6.822742 2.340211 2.346948 7.750542 6.938773 1.356519 1.357370 9.430517 8.405542 2.353453 2.365698 2.363397 9.150791 5.180400 3.969187 5.658303 2.592844 6.116792 1.520522 7.225444 0.000000 4.665256 5.768088 3.373965 4.859150 2.957849 4.438434 6.731928 5.803860 3.727978 2.975742 7.837412 7.076541 2.324262 2.332608 8.313306 8.973954 1.355374 1.352101 9.549262 10.742551 10.159088 1.411844 3.926504 4.971890 3.240258 6.076654 2.593060 7.279162 1.513016 8.480090 0.000000 5.307824 5.317210 7.459839 6.754370 8.289819 6.484864 4.305224 4.314798 6.322472 8.096763 2.879055 2.859799 8.754863 7.946359 2.319565 2.329879 10.534008 9.675921 1.351051 1.349721 1.349912 10.411195 6.480323 5.129766 7.035580 3.929932 7.358172 2.537560 8.352257 1.509734 9.681443 0.000000 6.475044 7.472628 4.982113 6.070668 3.689544 5.387560 8.083398 7.137590 5.175385 3.664012 9.530846 8.778527 3.660051 4.255931 9.662272 10.361176 2.390301 2.378312 11.176639 12.221802 11.815929 0.971842 5.406924 6.633381 4.446073 7.587844 3.936674 8.893244 3.251648 9.969788 1.929131 11.254995 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3486829 0.0766772 0.0749587</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 x3="5.880681"
                                 y3="-0.956826"
                                 z3="1.124257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="4.687567"
                                 y3="0.954855"
                                 z3="0.916604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-5.575577"
                                 y3="-0.541468"
                                 z3="1.444464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-6.268086"
                                 y3="-1.18934"
                                 z3="-0.619047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.857492"
                                 y3="0.997974"
                                 z3="-0.206948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="5.486419"
                                 y3="-0.100301"
                                 z3="-1.007302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.070781"
                                 y3="1.257661"
                                 z3="0.330401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.261033"
                                 y3="0.56913"
                                 z3="0.84939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.882242"
                                 y3="0.678093"
                                 z3="-0.896725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.457496"
                                 y3="0.373378"
                                 z3="-0.160581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.536072"
                                 y3="-0.761257"
                                 z3="-0.871352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.863155"
                                 y3="0.164589"
                                 z3="0.534434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.660568"
                                 y3="-1.14871"
                                 z3="0.170888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.943047"
                                 y3="-0.528944"
                                 z3="-0.382456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.965676"
                                 y3="-0.284996"
                                 z3="0.249503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.435403"
                                 y3="-0.303806"
                                 z3="0.070937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.342581"
                                 y3="0.401188"
                                 z3="-1.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 1 F 21 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">535.0728671999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.284846 0.000000 2.725362 2.705133 0.000000 3.630459 2.685993 2.277468 0.000000 4.465745 4.760876 2.800949 2.645672 0.000000 3.802053 4.329154 3.630629 2.767594 2.283141 0.000000 3.636605 3.015402 4.267130 2.731387 4.471160 2.859960 0.000000 2.687138 3.613649 4.452519 3.985173 4.741209 2.829721 2.290760 0.000000 2.730819 4.605900 3.713559 4.404602 3.630788 2.772620 4.420844 2.844584 0.000000 4.670423 6.037490 4.411509 4.757036 2.763323 2.645243 5.354122 4.417758 2.278462 0.000000 4.056399 2.805831 5.327054 4.376109 6.621986 5.314285 2.653342 3.618250 5.990565 7.519347 0.000000 2.783791 2.839861 5.029485 5.013023 6.681348 5.395461 3.619599 3.052270 4.929628 6.936011 2.287045 0.000000 4.636148 6.484835 4.614576 6.041059 4.342043 4.757781 6.911163 5.560660 2.724064 2.688384 8.441161 7.232637 0.000000 3.048603 4.629131 2.748715 4.680822 3.837249 4.457376 5.892822 4.919101 2.717940 3.630188 6.971325 5.806314 2.280153 0.000000 4.366118 5.016750 6.752564 6.344456 7.532812 5.610860 4.079948 2.820148 5.197202 7.047341 3.614635 2.655628 7.768648 7.063769 0.000000 5.029879 4.960525 6.701013 5.536349 6.957283 4.889655 2.829633 2.834086 5.654885 6.959207 3.047275 3.623450 8.378690 7.676695 2.289171 0.000000 5.821077 7.059087 4.556721 6.341736 4.536700 6.027292 8.110456 7.369850 4.811061 4.335653 9.546188 8.601695 2.704424 2.832369 9.747468 10.148451 0.000000 4.919764 5.519831 2.820467 4.365123 2.807838 4.712023 6.549216 6.400011 4.456577 3.981106 8.062936 7.590901 3.646559 2.738670 8.961600 8.958683 2.262999 0.000000 5.650806 5.245989 7.739309 7.206558 9.139694 7.531365 5.134750 5.008930 7.467258 9.368264 3.004903 2.891377 9.945198 8.677998 2.971501 3.636746 11.468256 10.385074 0.000000 6.679030 6.616730 8.823828 7.993847 9.616327 7.637921 5.444295 5.111274 7.771448 9.456562 4.206268 4.290804 10.403855 9.573513 2.679238 2.912868 12.275411 11.268635 2.270987 0.000000 6.372859 5.560663 7.976071 6.798621 8.847357 7.099529 4.409178 5.047907 7.837827 9.337333 2.777122 4.029896 10.493361 9.349375 3.632273 2.727596 11.974057 10.604834 2.275197 2.263351 0.000000 5.957839 7.020818 4.535994 5.539184 3.088047 4.661931 7.216144 6.705338 4.318903 2.826429 9.185939 8.631978 2.894282 3.614644 9.382010 9.335219 2.330799 2.335152 11.339028 11.811230 11.425021 0.000000 2.432343 2.387454 1.413821 1.414239 2.400118 2.407316 2.950775 3.290924 3.153680 3.889415 4.476395 4.426608 4.793925 3.362518 5.775587 5.453849 5.354372 3.676475 6.975105 7.794116 6.953931 4.809508 0.000000 1.409444 1.418770 2.396363 2.419010 3.901902 3.127414 2.441665 2.427641 3.249367 4.740224 3.217651 2.840780 5.368002 3.824278 4.422970 4.422290 6.334409 4.964065 5.461861 6.429091 5.711402 6.076895 1.586554 0.000000 3.232658 3.889801 2.425281 2.393654 1.414909 1.417705 3.530938 3.389699 2.417426 2.386773 5.604109 5.418658 3.887104 3.235742 6.173882 5.805347 4.769155 3.351807 7.911231 8.366138 7.776992 3.688932 1.581203 2.766662 0.000000 2.434897 2.414868 3.871682 3.132189 4.654027 3.093567 1.410161 1.413290 3.637978 5.119471 2.434902 2.442220 6.194336 5.063564 3.212948 2.852167 7.567635 6.265800 4.513502 5.078784 4.444348 7.011368 2.723088 1.577937 3.433455 0.000000 3.360559 4.795664 3.162408 3.895523 2.414971 2.399428 4.671945 3.723176 1.418404 1.411625 6.543719 5.827341 2.384825 2.428480 6.357735 6.453790 3.899630 3.281883 8.438612 8.818169 8.601642 3.026532 2.768991 3.543258 1.581096 4.212028 0.000000 3.179256 2.822161 5.020103 4.385776 6.194262 4.657407 2.423469 2.428590 4.887057 6.605798 1.412922 1.411855 7.427821 6.163666 2.430567 2.441189 8.835164 7.601577 2.946847 3.841510 3.195346 8.494852 4.088067 2.652148 4.983041 1.581934 5.655535 0.000000 3.825363 5.361755 3.258662 4.743583 3.149393 3.899157 5.962010 4.991530 2.401601 2.421095 7.517767 6.556529 1.415211 1.411803 7.421121 7.794005 2.423765 2.456788 9.343292 9.960111 9.764449 2.412681 3.538793 4.334777 2.763955 5.349879 1.581415 6.664524 0.000000 4.402452 4.391811 6.427828 5.647038 7.226771 5.347675 3.198267 2.826025 5.562263 7.238276 2.426466 2.421530 8.224709 7.288019 1.408899 1.413689 9.947808 8.853062 2.450092 2.428560 2.455073 9.459863 5.370158 4.034903 5.971215 2.653559 6.501690 1.577290 7.648872 0.000000 5.044191 6.161744 3.622552 5.111252 3.125213 4.664606 6.871033 6.287278 3.870613 3.152764 8.528541 7.803641 2.404164 2.417876 8.840427 9.005819 1.433104 1.435130 10.611867 11.303522 10.908497 1.372896 4.190052 5.329904 3.427672 6.469835 2.717740 7.846904 1.567000 8.934440 0.000000 5.682565 5.332560 7.672963 6.828978 8.656317 6.838688 4.416380 4.396057 7.101528 8.808372 2.834311 3.199001 9.729152 8.671006 2.417162 2.411308 11.383746 10.235913 1.400967 1.397715 1.396428 10.976804 6.695964 5.304915 7.446371 4.041772 8.039999 2.655313 9.135674 1.575874 10.402629 0.000000 6.804057 7.704648 5.117312 6.088157 3.634757 5.441909 7.968743 7.617991 5.299478 3.743609 9.947865 9.486740 3.766710 4.386045 10.322159 10.198765 2.563510 2.592373 12.202799 12.716292 12.240402 0.992245 5.504213 6.859848 4.470127 7.845204 3.982139 9.335800 3.311679 10.346066 1.982143 11.847599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3404447 0.0677364 0.0664651</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= 300 300 300 300 300 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 18915 NPrTT= 103053 LenC2= 13738 LenP2D= 42229.</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= 322 RedAO= T EigKep= 1.75D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 298 298 298 298 298 MxSgAt= 33 MxSgA2= 33.</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">-2550.49935590223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2550.35885271216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140503190066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.01892823017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.660075518008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.02494062829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006012398117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03241866217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007478033880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03258642764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167765468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03260655878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020131144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306327626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456717474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306380291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000526650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306446532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000662416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306468842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306470349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306470476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.03306470472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-2551.03306470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.544844068547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.515294801627e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.507473854545e+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=1369366442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      335464 IEndB=      335464 NGot=  2818572288 MDV=  1466054819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1466054819 LenY=  1465950694</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=  52003 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">8.54398537e-01 2.68897595e-01 -2.01780378e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009903980 -0.040098053 0.024394676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658637 0.034030072 0.026904620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025241027 0.006893224 0.033397250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011256284 0.036699824 -0.021349006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029637302 0.024730771 -0.015278744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014244871 -0.000214099 -0.037872661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009140609 0.044598532 -0.016283480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805818 -0.040064293 -0.022720226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034752341 -0.026129248 0.011819959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019048580 -0.010931465 -0.035981332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017206797 0.034162216 0.029799970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011731384 -0.044442756 0.016529350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008632732 -0.042362217 -0.002633695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016995097 0.013213066 0.041282641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013084157 -0.036012221 -0.032328051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014956318 0.043058138 -0.017987031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025264611 -0.010078893 0.050290209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004052293 0.058056176 0.013006595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008996395 -0.042606638 0.018280117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028665522 -0.003591557 -0.033369085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015802096 0.031626968 0.030661674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024893007 -0.015233756 -0.000106600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004551709 -0.003451874 -0.005332353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404994 0.000528097 -0.006643945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090695 -0.003355043 0.004282856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009024723 -0.000757794 0.000530122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008669785 0.004986232 0.001311612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007767995 0.004469585 0.001465708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010031706 -0.001257819 -0.011355839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899329 0.001581143 0.004449480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022864907 -0.023639556 -0.049408348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945642 -0.002055981 0.005875837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019673565 0.007649217 -0.005632280</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058056176</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022958386</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12641306509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12676712610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354061008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12676575733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001368773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681040125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044643925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681023843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681173743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001499003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681186577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681187300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681187336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681187324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000123</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">-2551.12681187</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">2.540978453912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.475078236249e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.309727201953e+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=1369366442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      335464 IEndB=      335464 NGot=  2818572288 MDV=  1466054819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1466054819 LenY=  1465950694</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=  52003 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-24.361530 -24.361290 -24.361039 -24.360794 -24.359763 -24.359368 -24.358796 -24.358350 -24.358008 -24.357556 -24.357398 -24.357181 -24.357013 -24.356455 -24.355163 -24.351820 -24.349656 -24.347950 -24.344017 -24.332306 -24.330726 -18.871271 -10.215842 -10.183305 -10.175189 -10.174216 -10.173947 -10.172862 -10.172111 -10.171598 -10.166962 -10.160384 -1.254344 -1.242761 -1.234882 -1.226712 -1.219960 -1.217237 -1.214678 -1.209052 -1.201621 -1.191000 -1.179346 -1.174720 -1.170748 -1.169294 -1.167563 -1.165614 -1.163671 -1.162670 -1.160396 -1.153859 -1.135480 -1.055066 -0.825132 -0.814267 -0.797059 -0.774691 -0.747713 -0.715995 -0.689544 -0.662624 -0.642497 -0.625961 -0.612373 -0.602471 -0.600233 -0.591502 -0.586252 -0.585395 -0.582932 -0.578569 -0.576110 -0.571869 -0.565041 -0.561242 -0.556715 -0.554143 -0.550458 -0.542008 -0.536616 -0.533773 -0.532036 -0.529016 -0.522899 -0.459138 -0.457146 -0.454147 -0.452692 -0.449499 -0.446872 -0.444418 -0.440711 -0.438893 -0.436952 -0.434216 -0.432155 -0.429801 -0.425315 -0.424390 -0.421881 -0.419613 -0.419251 -0.414839 -0.413013 -0.411371 -0.410330 -0.408091 -0.407398 -0.406687 -0.405673 -0.404849 -0.404493 -0.402474 -0.401038 -0.400187 -0.398709 -0.398533 -0.394387 -0.393333 -0.391040 -0.386977 -0.381901 -0.376891 -0.374287 -0.370740 -0.356487 -0.347355 -0.344645 -0.114070 -0.111326 -0.095966 -0.092327 -0.075670 -0.065674 -0.050977 -0.043948 -0.023547 -0.021914 -0.010528 -0.002640 0.000467 0.002804 0.015787 0.020260 0.025533 0.034987 0.040683 0.054368 0.057709 0.071514 0.083772 0.088768 0.098969 0.112473 0.113368 0.129047 0.136865 0.139641 0.152120 0.176031 0.193951 0.212901 0.220829 0.221987 0.224939 0.239348 0.243026 0.252682 0.258877 0.268744 0.277370 0.287408 0.297948 0.299961 0.310702 0.324016 0.328698 0.335128 0.351746 0.365731 0.373457 0.387983 0.397250 0.408820 0.416338 0.428964 0.441103 0.450675 0.472518 0.511959 0.544115 0.564508 0.585207 0.623436 0.630146 0.645719 0.661528 0.663999 0.672348 0.684054 0.690161 0.699637 0.705559 0.721293 0.729294 0.738446 0.746586 0.753042 0.759139 0.768462 0.782583 0.792423 0.798046 0.802906 0.807422 0.812261 0.830132 0.844810 0.846718 0.863886 0.871132 0.874038 0.892812 0.898021 0.904607 0.917981 0.925564 0.931178 0.945637 0.947074 0.963664 0.966048 0.977450 0.987733 0.995263 0.998258 1.009517 1.015470 1.020745 1.024651 1.027595 1.036451 1.048306 1.055523 1.060618 1.068699 1.079290 1.082230 1.091811 1.098216 1.107548 1.114595 1.118027 1.139060 1.152091 1.172277 1.185113 1.192410 1.200032 1.216389 1.227090 1.239727 1.255037 1.278651 1.305523 1.316105 1.348654 1.657568 1.735649 1.766618 1.783746 1.828685 1.830519 1.841549 1.893133 1.922170 1.931752 1.968578 1.979193 2.002196 2.016962 2.027850 2.045465 2.060272 2.066678 2.070611 2.091205 2.106569 2.159437 22.099316 22.176420 22.267612 22.302704 22.349705 22.363883 22.398240 22.415163 22.420764 22.453157 41.440435 52.848515 52.863124 52.864825 52.883606 52.885456 52.906102 52.908184 52.927425 52.939820 52.948442 52.950685 52.952263 52.962400 52.964598 52.973882 52.975335 52.977948 52.983257 52.988034 52.995013 53.028056</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.540978453912D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14918.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 22:44:51 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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.096396 -0.098889 -0.098113 -0.095755 -0.100466 -0.099552 -0.100110 -0.107225 -0.109968 -0.094221 -0.104999 -0.099964 -0.104834 -0.106018 -0.104821 -0.104454 -0.113037 -0.117562 -0.107281 -0.099170 -0.105765 -0.392598 0.202276 0.189068 0.208592 0.193750 0.222466 0.211147 0.210261 0.174402 0.203202 0.338101 0.407935</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="322">1.13105 0.86118 1.03344 0.92213 1.40653 1.14825 1.34794 0.46598 0.33639 0.45424 1.13105 0.86118 1.03315 0.92285 1.38855 1.29711 1.21569 0.46115 0.42564 0.38572 1.13105 0.86117 1.03353 0.92314 1.28993 1.40698 1.20464 0.41274 0.49078 0.36311 1.13105 0.86118 1.03368 0.92143 1.40697 1.09660 1.39761 0.47600 0.32151 0.46942 1.13105 0.86119 1.03289 0.92309 1.23498 1.27294 1.39442 0.39047 0.40091 0.47967 1.13105 0.86119 1.03268 0.92471 1.28675 1.41695 1.19836 0.41655 0.48040 0.37330 1.13105 0.86117 1.03361 0.92055 1.42697 1.19588 1.28004 0.47542 0.37239 0.41598 1.13104 0.86118 1.03245 0.92474 1.41424 1.19343 1.29531 0.47203 0.37386 0.42669 1.13105 0.86119 1.03251 0.92343 1.23030 1.26461 1.40733 0.39034 0.40335 0.48501 1.13105 0.86118 1.03392 0.92113 1.37705 1.40490 1.11940 0.46141 0.47648 0.32749 1.13105 0.86118 1.03335 0.91984 1.38213 1.14358 1.37715 0.45658 0.34278 0.47236 1.13105 0.86118 1.03338 0.92108 1.42104 1.30827 1.17349 0.47574 0.43492 0.35936 1.13105 0.86119 1.03335 0.92117 1.40039 1.10617 1.39471 0.47025 0.32949 0.47816 1.13104 0.86119 1.03273 0.92121 1.36662 1.40855 1.12880 0.45253 0.49103 0.33155 1.13105 0.86118 1.03389 0.91937 1.41788 1.07649 1.40739 0.47285 0.30603 0.49083 1.13105 0.86119 1.03295 0.92192 1.42454 1.37050 1.10744 0.48055 0.47335 0.32516 1.13105 0.86121 1.03248 0.91455 1.26654 1.34146 1.29319 0.42408 0.45717 0.42766 1.13105 0.86121 1.03176 0.91629 1.39776 1.15901 1.34470 0.49490 0.36248 0.45652 1.13105 0.86118 1.03569 0.90948 1.41267 1.40156 1.09000 0.48701 0.48793 0.30775 1.13105 0.86118 1.03637 0.90848 1.28900 1.28249 1.33255 0.41772 0.41715 0.44287 1.13106 0.86118 1.03599 0.90904 1.38229 1.12251 1.39915 0.47069 0.32589 0.48349 1.13227 0.85944 0.94986 0.87606 1.12134 1.26843 1.08556 0.32243 0.45147 0.31595 1.17471 0.81371 0.78570 0.47119 0.84261 0.73969 0.78995 0.05305 0.06152 0.02015 1.17470 0.81368 0.78283 0.49770 0.89763 0.70465 0.77134 0.03413 0.03573 0.07158 1.17472 0.81376 0.78794 0.47439 0.74956 0.84040 0.78244 0.04328 0.03059 0.05534 1.17470 0.81369 0.78495 0.47797 0.92273 0.67664 0.77873 0.04209 0.04715 0.06116 1.17472 0.81379 0.79069 0.45644 0.79504 0.82158 0.75648 0.05126 0.04602 0.03318 1.17470 0.81371 0.78949 0.44146 0.90175 0.70944 0.76597 0.03942 0.05298 0.06003 1.17469 0.81379 0.79141 0.44186 0.88841 0.74855 0.74146 0.05531 0.05488 0.03468 1.17469 0.81375 0.79056 0.44952 0.92578 0.71026 0.74573 0.05410 0.05954 0.06187 1.17478 0.81398 0.81303 0.29824 0.83962 0.75564 0.74255 0.11552 0.10239 0.09198 1.17482 0.81388 0.81949 0.26680 0.86405 0.71444 0.72272 0.08990 0.07401 0.07448 0.46274 0.11239</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.107123 -0.122088 -0.117072 -0.115442 -0.121607 -0.121932 -0.113082 -0.124977 -0.129114 -0.114014 -0.119992 -0.119510 -0.125922 -0.125252 -0.116973 -0.128662 -0.149392 -0.155679 -0.124321 -0.118857 -0.121291 -0.382816 0.247732 0.216030 0.247593 0.220205 0.260810 0.251046 0.254956 0.214204 0.252259 0.385419 0.424867</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">1.05405517e+00 4.56197929e-01 -4.09987584e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6791 1.1595 -1.0421</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.1069 -183.4062 -183.6382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6487 -8.0364 -1.4633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6102 -9.6891 -9.9211 7.6487 -8.0364 -1.4633</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">216.9340 8.5334 1.4905 -10.8771 52.7134 -56.5173 -9.3065 3.9986 0.5171 -5.1186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11718.5589 -1491.6835 -1297.4731 430.8447 -317.0224 123.1184 -53.6500 101.0397 -52.9144 -2521.8202 -2472.3053 -463.2322 -61.2512 23.7864 47.4416</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">-2551.1268119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.904E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.5797028,-7.2036088,-7.376094,5.6866574,-5.97489,-1.0879018</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H1F21O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0540552 0.4561979 -0.4099876</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="0.07348908"
                        y3="-0.6782717"
                        z3="1.41385172">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000074210 0.000043657 0.000081077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000056800 -0.000047726 -0.000031338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000963 -0.000008979 -0.000070524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000077245 0.000002392 0.000035005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052488 0.000015095 -0.000026533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024359 0.000014470 -0.000019208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015763 -0.000034528 -0.000071788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002566 -0.000059043 -0.000055408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000069789 0.000007614 -0.000039779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023237 -0.000024724 0.000017945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000042605 0.000088140 0.000046881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011086 0.000045740 -0.000016368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023664 -0.000002575 0.000009587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000480 0.000050017 -0.000021718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032268 0.000118682 0.000041190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027597 0.000015318 0.000086451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026398 0.000056214 -0.000043851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011715 -0.000064664 -0.000021725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018535 0.000015890 0.000005105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000043862 0.000050785 0.000033492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000033724 0.000032409 0.000007979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000101414 -0.000090096 -0.000033145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019060 0.000041895 0.000039159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000069171 -0.000005270 0.000069384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003285 -0.000003653 0.000004472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000108429 0.000112071 0.000055090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000080185 -0.000075944 0.000005575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000094042 -0.000125917 -0.000076612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000053963 0.000010012 0.000007361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000165609 -0.000156349 -0.000095587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000026398 0.000033017 0.000072633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000174566 -0.000101993 -0.000013363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000079025 0.000048043 0.000018561</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.72590078"
                        y3="1.40728042"
                        z3="1.89548337"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.93954904"
                        y3="1.3077966"
                        z3="1.44468042"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.74882486"
                        y3="2.59161297"
                        z3="-0.01163414"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.91702214"
                        y3="1.60554825"
                        z3="-1.1632321"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.0028223"
                        y3="0.69236944"
                        z3="-2.0086163"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.55004167"
                        y3="1.4999925"
                        z3="-1.00362806"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.18608744"
                        y3="-0.76121678"
                        z3="-0.95834037"/>
                  <atom elementType="F"
                        id="a9"
                        x3="1.48640576"
                        y3="-1.69763986"
                        z3="-0.68898601"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.05824711"
                        y3="-0.9651855"
                        z3="-2.166895"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.36163409"
                        y3="1.42497038"
                        z3="0.93356731"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-2.69601871"
                        y3="-0.62781389"
                        z3="1.69093596"/>
                  <atom elementType="F"
                        id="a13"
                        x3="4.04716904"
                        y3="-2.46711438"
                        z3="-0.16848269"/>
                  <atom elementType="F"
                        id="a14"
                        x3="3.07783532"
                        y3="-1.194125"
                        z3="1.456014"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-3.69835364"
                        y3="-1.91626879"
                        z3="-0.4037167"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-3.82272692"
                        y3="-0.03455507"
                        z3="-1.70140235"/>
                  <atom elementType="F"
                        id="a17"
                        x3="5.88068083"
                        y3="-0.95682645"
                        z3="1.12425729"/>
                  <atom elementType="F"
                        id="a18"
                        x3="4.68756724"
                        y3="0.95485463"
                        z3="0.9166044"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-5.57557731"
                        y3="-0.54146817"
                        z3="1.44446433"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-6.26808591"
                        y3="-1.18933995"
                        z3="-0.61904666"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-5.85749179"
                        y3="0.99797449"
                        z3="-0.20694829"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.48641947"
                        y3="-0.1003006"
                        z3="-1.00730181"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.07078142"
                        y3="1.25766097"
                        z3="0.33040053"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.26103259"
                        y3="0.56913029"
                        z3="0.8493902"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.88224246"
                        y3="0.6780934"
                        z3="-0.89672487"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.45749646"
                        y3="0.37337775"
                        z3="-0.16058086"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.53607206"
                        y3="-0.76125669"
                        z3="-0.87135164"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.86315473"
                        y3="0.16458921"
                        z3="0.5344342"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.66056759"
                        y3="-1.1487101"
                        z3="0.17088813"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.94304671"
                        y3="-0.52894394"
                        z3="-0.38245597"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.96567562"
                        y3="-0.28499597"
                        z3="0.24950268"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.43540324"
                        y3="-0.30380596"
                        z3="0.07093683"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.34258067"
                        y3="0.40118752"
                        z3="-1.00036753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">535.0728671999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158857</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10HF21O)]</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="0.07349"
                        y3="-0.67827"
                        z3="1.41385"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.7259"
                        y3="1.40728"
                        z3="1.89548"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.93955"
                        y3="1.3078"
                        z3="1.44468"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.74883"
                        y3="2.59161"
                        z3="-0.01163"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.91702"
                        y3="1.60555"
                        z3="-1.16323"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.00282"
                        y3="0.69237"
                        z3="-2.00862"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.55004"
                        y3="1.49999"
                        z3="-1.00363"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.18609"
                        y3="-0.76122"
                        z3="-0.95834"/>
                  <atom elementType="F"
                        id="a9"
                        x3="1.48641"
                        y3="-1.69764"
                        z3="-0.68899"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.05825"
                        y3="-0.96519"
                        z3="-2.1669"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.36163"
                        y3="1.42497"
                        z3="0.93357"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-2.69602"
                        y3="-0.62781"
                        z3="1.69094"/>
                  <atom elementType="F"
                        id="a13"
                        x3="4.04717"
                        y3="-2.46711"
                        z3="-0.16848"/>
                  <atom elementType="F"
                        id="a14"
                        x3="3.07783"
                        y3="-1.19413"
                        z3="1.45601"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-3.69835"
                        y3="-1.91627"
                        z3="-0.40372"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-3.82273"
                        y3="-0.03456"
                        z3="-1.7014"/>
                  <atom elementType="F"
                        id="a17"
                        x3="5.88068"
                        y3="-0.95683"
                        z3="1.12426"/>
                  <atom elementType="F"
                        id="a18"
                        x3="4.68757"
                        y3="0.95486"
                        z3="0.9166"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-5.57558"
                        y3="-0.54147"
                        z3="1.44446"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-6.26809"
                        y3="-1.18934"
                        z3="-0.61905"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-5.85749"
                        y3="0.99797"
                        z3="-0.20695"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.48642"
                        y3="-0.1003"
                        z3="-1.0073"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.07078"
                        y3="1.25766"
                        z3="0.3304"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.26103"
                        y3="0.56913"
                        z3="0.84939"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.88224"
                        y3="0.67809"
                        z3="-0.89673"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.4575"
                        y3="0.37338"
                        z3="-0.16058"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.53607"
                        y3="-0.76126"
                        z3="-0.87135"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.86316"
                        y3="0.16459"
                        z3="0.53443"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.66057"
                        y3="-1.14871"
                        z3="0.17089"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.94305"
                        y3="-0.52894"
                        z3="-0.38246"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.96568"
                        y3="-0.2850"
                        z3="0.2495"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.4354"
                        y3="-0.30381"
                        z3="0.07094"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.34258"
                        y3="0.40119"
                        z3="-1.00037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 1 F 21 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">535.0728671999997</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/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/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-10915.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=000158857-Freq.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 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">000158857</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000235 0.000085 0.048017 0.015957</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">-8.298719e-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">4348.9500342219</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">772</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">129</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.073489"
                                 y3="-0.678272"
                                 z3="1.413852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.725901"
                                 y3="1.40728"
                                 z3="1.895483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.939549"
                                 y3="1.307797"
                                 z3="1.44468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.748825"
                                 y3="2.591613"
                                 z3="-0.011634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.917022"
                                 y3="1.605548"
                                 z3="-1.163232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.002822"
                                 y3="0.692369"
                                 z3="-2.008616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.550042"
                                 y3="1.499992"
                                 z3="-1.003628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.186087"
                                 y3="-0.761217"
                                 z3="-0.95834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="1.486406"
                                 y3="-1.69764"
                                 z3="-0.688986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.058247"
                                 y3="-0.965186"
                                 z3="-2.166895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.361634"
                                 y3="1.42497"
                                 z3="0.933567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-2.696019"
                                 y3="-0.627814"
                                 z3="1.690936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="4.047169"
                                 y3="-2.467114"
                                 z3="-0.168483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="3.077835"
                                 y3="-1.194125"
                                 z3="1.456014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-3.698354"
                                 y3="-1.916269"
                                 z3="-0.403717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-3.822727"
                                 y3="-0.034555"
                                 z3="-1.701402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="5.880681"
                                 y3="-0.956826"
                                 z3="1.124257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="4.687567"
                                 y3="0.954855"
                                 z3="0.916604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-5.575577"
                                 y3="-0.541468"
                                 z3="1.444464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-6.268086"
                                 y3="-1.18934"
                                 z3="-0.619047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.857492"
                                 y3="0.997974"
                                 z3="-0.206948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="5.486419"
                                 y3="-0.100301"
                                 z3="-1.007302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.070781"
                                 y3="1.257661"
                                 z3="0.330401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.261033"
                                 y3="0.56913"
                                 z3="0.84939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.882242"
                                 y3="0.678093"
                                 z3="-0.896725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.457496"
                                 y3="0.373378"
                                 z3="-0.160581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.536072"
                                 y3="-0.761257"
                                 z3="-0.871352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.863155"
                                 y3="0.164589"
                                 z3="0.534434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.660568"
                                 y3="-1.14871"
                                 z3="0.170888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.943047"
                                 y3="-0.528944"
                                 z3="-0.382456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.965676"
                                 y3="-0.284996"
                                 z3="0.249503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.435403"
                                 y3="-0.303806"
                                 z3="0.070937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.342581"
                                 y3="0.401188"
                                 z3="-1.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 1 F 21 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">535.0728671999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.284846 0.000000 2.725362 2.705133 0.000000 3.630460 2.685993 2.277467 0.000000 4.465745 4.760876 2.800949 2.645672 0.000000 3.802053 4.329153 3.630628 2.767595 2.283141 0.000000 3.636605 3.015402 4.267130 2.731388 4.471161 2.859960 0.000000 2.687137 3.613649 4.452519 3.985173 4.741209 2.829720 2.290760 0.000000 2.730819 4.605900 3.713559 4.404602 3.630788 2.772620 4.420845 2.844584 0.000000 4.670423 6.037490 4.411509 4.757037 2.763324 2.645243 5.354122 4.417757 2.278462 0.000000 4.056399 2.805830 5.327054 4.376109 6.621986 5.314285 2.653341 3.618250 5.990565 7.519347 0.000000 2.783792 2.839861 5.029485 5.013024 6.681348 5.395460 3.619599 3.052270 4.929628 6.936012 2.287045 0.000000 4.636148 6.484835 4.614576 6.041059 4.342043 4.757780 6.911163 5.560659 2.724063 2.688383 8.441161 7.232638 0.000000 3.048602 4.629130 2.748716 4.680822 3.837249 4.457376 5.892822 4.919100 2.717940 3.630188 6.971325 5.806314 2.280153 0.000000 4.366119 5.016749 6.752564 6.344457 7.532812 5.610860 4.079948 2.820148 5.197202 7.047341 3.614635 2.655629 7.768648 7.063769 0.000000 5.029879 4.960524 6.701012 5.536349 6.957283 4.889655 2.829633 2.834087 5.654886 6.959207 3.047274 3.623449 8.378690 7.676694 2.289171 0.000000 5.821077 7.059087 4.556721 6.341736 4.536699 6.027292 8.110456 7.369850 4.811061 4.335653 9.546188 8.601695 2.704425 2.832370 9.747469 10.148451 0.000000 4.919764 5.519830 2.820467 4.365122 2.807837 4.712023 6.549216 6.400010 4.456577 3.981106 8.062936 7.590901 3.646559 2.738670 8.961600 8.958682 2.262999 0.000000 5.650805 5.245988 7.739309 7.206558 9.139693 7.531364 5.134749 5.008930 7.467258 9.368264 3.004902 2.891377 9.945197 8.677997 2.971501 3.636745 11.468256 10.385073 0.000000 6.679030 6.616730 8.823828 7.993847 9.616327 7.637921 5.444295 5.111274 7.771448 9.456562 4.206268 4.290804 10.403855 9.573512 2.679238 2.912868 12.275411 11.268635 2.270988 0.000000 6.372859 5.560663 7.976071 6.798622 8.847357 7.099529 4.409178 5.047907 7.837827 9.337333 2.777122 4.029896 10.493361 9.349375 3.632273 2.727596 11.974058 10.604834 2.275197 2.263351 0.000000 5.957839 7.020818 4.535994 5.539183 3.088047 4.661931 7.216144 6.705337 4.318903 2.826429 9.185938 8.631978 2.894281 3.614644 9.382010 9.335218 2.330798 2.335152 11.339027 11.811229 11.425020 0.000000 2.432343 2.387453 1.413821 1.414239 2.400119 2.407317 2.950775 3.290923 3.153680 3.889416 4.476394 4.426607 4.793925 3.362518 5.775587 5.453849 5.354372 3.676475 6.975104 7.794115 6.953930 4.809508 0.000000 1.409445 1.418770 2.396364 2.419011 3.901903 3.127414 2.441664 2.427640 3.249368 4.740224 3.217650 2.840780 5.368002 3.824278 4.422970 4.422289 6.334410 4.964065 5.461860 6.429091 5.711402 6.076895 1.586554 0.000000 3.232658 3.889801 2.425281 2.393654 1.414909 1.417704 3.530938 3.389698 2.417426 2.386773 5.604108 5.418658 3.887103 3.235742 6.173882 5.805346 4.769155 3.351807 7.911230 8.366138 7.776992 3.688932 1.581204 2.766662 0.000000 2.434897 2.414867 3.871681 3.132188 4.654026 3.093566 1.410160 1.413290 3.637978 5.119471 2.434902 2.442220 6.194336 5.063563 3.212949 2.852167 7.567635 6.265799 4.513502 5.078785 4.444349 7.011367 2.723087 1.577937 3.433454 0.000000 3.360559 4.795664 3.162409 3.895524 2.414971 2.399428 4.671945 3.723175 1.418404 1.411625 6.543719 5.827341 2.384824 2.428480 6.357736 6.453790 3.899630 3.281883 8.438611 8.818169 8.601642 3.026531 2.768992 3.543258 1.581096 4.212028 0.000000 3.179256 2.822161 5.020103 4.385776 6.194262 4.657406 2.423469 2.428590 4.887058 6.605798 1.412922 1.411855 7.427821 6.163666 2.430567 2.441188 8.835164 7.601577 2.946846 3.841510 3.195345 8.494852 4.088067 2.652148 4.983041 1.581934 5.655535 0.000000 3.825364 5.361756 3.258662 4.743583 3.149393 3.899157 5.962010 4.991530 2.401601 2.421095 7.517768 6.556529 1.415211 1.411803 7.421122 7.794005 2.423764 2.456788 9.343292 9.960111 9.764450 2.412680 3.538794 4.334777 2.763956 5.349879 1.581416 6.664524 0.000000 4.402452 4.391810 6.427828 5.647039 7.226771 5.347674 3.198267 2.826026 5.562263 7.238277 2.426466 2.421530 8.224709 7.288019 1.408899 1.413689 9.947809 8.853062 2.450091 2.428560 2.455073 9.459862 5.370158 4.034902 5.971215 2.653559 6.501690 1.577289 7.648873 0.000000 5.044192 6.161745 3.622552 5.111253 3.125214 4.664607 6.871033 6.287278 3.870613 3.152764 8.528541 7.803642 2.404164 2.417877 8.840428 9.005819 1.433103 1.435130 10.611867 11.303523 10.908498 1.372896 4.190053 5.329905 3.427673 6.469835 2.717741 7.846904 1.567000 8.934441 0.000000 5.682564 5.332560 7.672962 6.828978 8.656316 6.838687 4.416379 4.396058 7.101528 8.808371 2.834310 3.199000 9.729152 8.671005 2.417162 2.411308 11.383746 10.235912 1.400967 1.397716 1.396428 10.976803 6.695964 5.304914 7.446370 4.041772 8.039999 2.655312 9.135674 1.575874 10.402629 0.000000 6.804058 7.704649 5.117313 6.088158 3.634758 5.441909 7.968744 7.617991 5.299479 3.743610 9.947865 9.486741 3.766710 4.386046 10.322159 10.198765 2.563510 2.592373 12.202799 12.716293 12.240402 0.992246 5.504214 6.859849 4.470128 7.845203 3.982139 9.335801 3.311679 10.346067 1.982144 11.847600 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10HF21O</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="-0.073932"
                                 y3="-0.054689"
                                 z3="-1.554217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.769575"
                                 y3="2.035758"
                                 z3="-1.181325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.902365"
                                 y3="1.826091"
                                 z3="-0.814556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.70521"
                                 y3="2.414364"
                                 z3="1.031416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.904671"
                                 y3="1.104501"
                                 z3="1.699406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.017775"
                                 y3="-0.107224"
                                 z3="2.128445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.561233"
                                 y3="0.972875"
                                 z3="1.527218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.155981"
                                 y3="-1.083254"
                                 z3="0.602186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.530068"
                                 y3="-1.782457"
                                 z3="-0.020641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.105288"
                                 y3="-1.650394"
                                 z3="1.620283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.39372"
                                 y3="1.619935"
                                 z3="-0.279305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.699095"
                                 y3="0.039859"
                                 z3="-1.779782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.098374"
                                 y3="-2.232459"
                                 z3="-0.809199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-3.086623"
                                 y3="-0.448118"
                                 z3="-1.804983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="3.652737"
                                 y3="-1.984713"
                                 z3="-0.350083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.796741"
                                 y3="-0.761085"
                                 z3="1.579243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.888286"
                                 y3="-0.298353"
                                 z3="-1.41695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.662458"
                                 y3="1.354747"
                                 z3="-0.475797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="5.57667"
                                 y3="-0.039078"
                                 z3="-1.508876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="6.2328"
                                 y3="-1.455082"
                                 z3="0.140915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.867685"
                                 y3="0.728124"
                                 z3="0.613206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-5.503242"
                                 y3="-0.34949"
                                 z3="0.881255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.047805"
                                 y3="1.326662"
                                 z3="0.194992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.277013"
                                 y3="0.866337"
                                 z3="-0.546703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.884207"
                                 y3="0.332206"
                                 z3="1.095933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.457713"
                                 y3="0.266433"
                                 z3="0.311169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.564263"
                                 y3="-0.968812"
                                 z3="0.508787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.867316"
                                 y3="0.314793"
                                 z3="-0.40521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.683446"
                                 y3="-0.894782"
                                 z3="-0.606033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.923338"
                                 y3="-0.704551"
                                 z3="0.172369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.971308"
                                 y3="-0.040748"
                                 z3="-0.346168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.424826"
                                 y3="-0.352806"
                                 z3="-0.151958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.349821"
                                 y3="0.133414"
                                 z3="1.067431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 1 F 21 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">535.0728671999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10HF21O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32/h32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,26,25,28,27,30,29,32,31,1,2,3,4,7,8,5,6,11,12,9,10,15,16,13,14,19,20,21,17,18,22/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/rA:33FFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCH/rB:;;;;;;;;;;;;;;;;;;;;;s3s4;s1s2s23;s5s6s23;s7s8s24;s9s10s25;s11s12s26;s13s14s27;s15s16s28;s17s18s22s29;s19s20s21s30;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3404447 0.0677364 0.0664651</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= 18915 NPrTT= 103053 LenC2= 13738 LenP2D= 42229.</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= 322 RedAO= T EigKep= 1.75D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 297 297 298 298 298 MxSgAt= 33 MxSgA2= 33.</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">-2550.49527076986</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2550.14094906020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.354321709666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.10265227910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.961703218905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.11624595387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013593674769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12648098736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010235033489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12672616051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245173150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12676855830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042397792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12680855799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039999686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12680721600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001341993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681016812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002952123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681024804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681028550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681028861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681028884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2551.12681028863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000211</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">-2551.12681029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.540978681542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.475078303855e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.309727512496e+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=1369366958.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      335980 IEndB=      335980 NGot=  2818572288 MDV=  1466054303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1466054303 LenY=  1465950178</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=  52003 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 2818571632 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=1369041570.</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= 52003 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 1.20D+02 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 5.44D+01 7.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 3.48D-01 4.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.00D-03 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 4.97D-07 6.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.32D-10 7.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 4.48D-14 1.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.64D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 527 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 122.99 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">140.904 0.991 114.697 -0.284 1.337 113.377</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">188.009 8.046 216.514 3.383 8.186 216.335</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">PT4030.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 22:50:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.107159 -0.122134 -0.117085 -0.115405 -0.121577 -0.121942 -0.113201 -0.125056 -0.129205 -0.114036 -0.120040 -0.119515 -0.125965 -0.125234 -0.117066 -0.128746 -0.149413 -0.155649 -0.124326 -0.118867 -0.121301 -0.382791 0.247222 0.216245 0.247660 0.220567 0.260889 0.251087 0.255119 0.214459 0.252177 0.385419 0.424866</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.107159 -0.122134 -0.117085 -0.115405 -0.121577 -0.121942 -0.113201 -0.125056 -0.129205 -0.114036 -0.120040 -0.119515 -0.125965 -0.125234 -0.117066 -0.128746 -0.149413 -0.155649 -0.124326 -0.118867 -0.121301 0.042076 0.247222 0.216245 0.247660 0.220567 0.260889 0.251087 0.255119 0.214459 0.252177 0.385419</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">-1.05029638e+00 2.83020613e-01 5.51774126e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40903525e+02 9.91374654e-01 1.14696648e+02 -2.83722019e-01 1.33652818e+00 1.13376800e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.2481 -3.6775 -1.5367 -0.0007 -0.0003 -0.0002 19.1656 24.6809 30.1501</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">19.1487 24.6314 30.1334 40.8051 50.7853 53.5801 57.4821 72.0658 81.9408 89.3264 111.0547 121.4105 130.1919 144.8629 155.0038 165.6496 183.4978 192.1517 198.5442 213.2372 218.5934 229.0134 231.7605 237.4717 247.3921 257.6702 263.4608 267.8096 278.1649 286.9434 288.1234 294.3582 298.9923 301.6214 307.3494 323.2142 326.4855 329.3999 336.7546 339.3833 353.9181 380.7404 401.6377 420.5979 438.8660 450.1570 458.4094 484.9944 490.7871 504.4023 523.8570 533.4126 545.9332 554.6201 557.7184 582.8688 586.1451 594.2408 632.0180 644.9025 652.9996 696.1552 813.8635 857.4577 896.6603 941.2739 953.9145 982.8654 998.3820 1003.9050 1012.7659 1020.5976 1024.4649 1031.8764 1037.8186 1040.7398 1045.8388 1052.6830 1061.7550 1065.8140 1085.6275 1100.7389 1104.9062 1111.2579 1119.5886 1127.0398 1141.7828 1152.0419 1170.5402 1190.1248 1211.0374 1367.8047 3568.6407</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">15.9700 15.8212 17.5966 15.7710 13.9843 17.2858 16.1970 18.1083 17.8892 15.7206 18.3942 17.5348 16.5706 16.5539 17.4222 16.3517 18.1277 16.9774 15.9935 17.2158 15.0066 17.3050 18.6920 14.7308 16.6173 17.7095 18.2398 10.2365 17.6248 15.4814 17.5204 3.9688 4.3529 8.2785 17.9037 12.2068 16.0878 16.3712 17.3737 17.6840 3.9671 9.0516 12.6055 14.5516 14.8811 16.7473 17.7176 9.8399 17.0655 17.4380 13.2903 17.1531 17.0428 16.7656 12.9418 14.8407 16.7920 17.2520 17.1208 13.6273 8.0938 15.0262 13.0782 11.0632 9.1229 8.9651 8.6822 12.6305 10.1538 8.4149 11.9518 12.4165 13.0923 13.0883 12.8010 12.9200 12.8175 12.9937 13.2480 13.2963 12.9787 3.4422 11.7284 12.0565 12.4977 12.4563 11.9433 12.0369 12.1985 12.2289 12.2528 2.6852 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0035 0.0057 0.0094 0.0155 0.0213 0.0292 0.0315 0.0554 0.0708 0.0739 0.1337 0.1523 0.1655 0.2047 0.2466 0.2644 0.3596 0.3693 0.3715 0.4612 0.4225 0.5347 0.5915 0.4894 0.5992 0.6928 0.7459 0.4326 0.8035 0.7510 0.8569 0.2026 0.2293 0.4437 0.9965 0.7513 1.0104 1.0466 1.1608 1.2001 0.2928 0.7731 1.1981 1.5167 1.6887 1.9995 2.1936 1.3637 2.4219 2.6140 2.1489 2.8755 2.9927 3.0385 2.3718 2.9706 3.3991 3.5893 4.0293 3.3392 2.0334 4.2905 5.1039 4.7925 4.3216 4.6799 4.6548 7.1888 5.9631 4.9967 7.2227 7.6201 8.0958 8.2108 8.1234 8.2451 8.2600 8.4836 8.7993 8.8991 9.0124 2.4573 8.4360 8.7721 9.2299 9.3222 9.1736 9.4125 9.8475 10.2053 10.5877 2.9599 7.9957</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.2207 0.2445 0.1510 0.4361 0.6142 0.5785 0.3809 0.0349 0.1519 0.4262 0.2498 0.6389 0.5213 0.9352 0.1055 0.3791 2.5350 14.1818 8.8845 0.6376 6.0849 1.0434 0.1794 1.3275 3.3160 1.1583 4.6615 4.9874 1.8015 0.7967 1.0852 27.2203 30.5291 11.4192 0.4390 8.6719 1.4738 1.4490 2.6845 0.9440 45.6985 14.4409 13.8910 12.2362 4.3314 7.5859 10.5368 40.0030 30.6099 0.4210 12.0495 13.4191 0.8444 20.8994 9.6056 13.5525 6.6466 32.3713 41.8765 125.2812 22.0708 107.7147 159.2250 61.8534 18.2404 95.2534 213.2123 21.5856 22.3957 52.8922 17.2189 43.0261 97.7245 48.8157 11.8209 15.5540 14.4515 53.6893 329.4661 229.7528 522.6157 93.0704 40.0928 82.0378 51.8551 126.6685 135.2835 23.2421 26.3420 4.4700 34.7547 28.4517 90.7506</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 1</array>
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