<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">#popt=(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="-0.0172"
                        y3="1.1870"
                        z3="0.8618"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.0267"
                        y3="-1.5441"
                        z3="0.5528"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.3665"
                        y3="1.1909"
                        z3="-2.6426"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.7778"
                        y3="2.7689"
                        z3="-1.2002"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.2450"
                        y3="2.0070"
                        z3="-1.4223"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.7795"
                        y3="-2.6703"
                        z3="-1.7752"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.1980"
                        y3="-1.7658"
                        z3="-1.8567"/>
                  <atom elementType="F"
                        id="a8"
                        x3="0.4760"
                        y3="-0.7901"
                        z3="-2.8411"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-2.3042"
                        y3="2.1501"
                        z3="0.9807"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-2.0032"
                        y3="0.1753"
                        z3="1.8751"/>
                  <atom elementType="F"
                        id="a11"
                        x3="1.8967"
                        y3="0.2268"
                        z3="1.7656"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.1063"
                        y3="-1.9282"
                        z3="1.4580"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.6125"
                        y3="1.0019"
                        z3="1.7421"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.4509"
                        y3="1.2404"
                        z3="-0.4164"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.4262"
                        y3="-0.7185"
                        z3="2.0960"/>
                  <atom elementType="F"
                        id="a16"
                        x3="4.4078"
                        y3="-1.5842"
                        z3="0.0980"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-5.6496"
                        y3="-1.0902"
                        z3="0.3168"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.7243"
                        y3="-1.4109"
                        z3="-0.6566"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-3.9093"
                        y3="-1.6687"
                        z3="1.4997"/>
                  <atom elementType="F"
                        id="a20"
                        x3="3.9561"
                        y3="1.7846"
                        z3="1.0210"/>
                  <atom elementType="F"
                        id="a21"
                        x3="5.7340"
                        y3="0.7835"
                        z3="0.2499"/>
                  <atom elementType="F"
                        id="a22"
                        x3="3.9435"
                        y3="0.9255"
                        z3="-0.9847"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.7704"
                        y3="0.3969"
                        z3="-0.3597"/>
                  <atom elementType="O"
                        id="a24"
                        x3="1.8156"
                        y3="-0.6101"
                        z3="-0.3588"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.3550"
                        y3="0.6184"
                        z3="-0.3317"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.3938"
                        y3="-0.7248"
                        z3="-0.4572"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.0541"
                        y3="1.6439"
                        z3="-1.4115"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.1239"
                        y3="-1.4911"
                        z3="-1.7446"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.4898"
                        y3="0.8223"
                        z3="0.7877"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.4011"
                        y3="-0.7143"
                        z3="0.9328"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.9682"
                        y3="0.5361"
                        z3="0.6404"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.9059"
                        y3="-0.5702"
                        z3="0.8496"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.3173"
                        y3="-0.9196"
                        z3="0.4537"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.3836"
                        y3="0.7417"
                        z3="0.2778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 F 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.0706703999998</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/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/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-29326.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=000102830.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102830</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 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 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" 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 23 24 24 25 25 26 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 34 25 29 26 30 26 27 28 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3645 1.3668 1.3485 1.3543 1.3489 1.3495 1.3548 1.3482 1.3545 1.3557 1.3541 1.3551 1.3586 1.3586 1.3588 1.3583 1.3501 1.3512 1.3497 1.3501 1.3513 1.3496 1.4329 1.4195 1.4298 1.4219 1.5429 1.5193 1.5223 1.513 1.514 1.5086 1.5087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">25 26 1 1 1 23 23 26 2 2 2 24 24 25 3 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 23 11 11 11 12 12 24 13 13 13 14 14 29 15 15 15 16 16 30 17 17 17 18 18 19 20 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">23 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 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">29 30 23 26 27 26 27 27 24 25 28 25 28 28 4 5 25 5 25 25 7 8 26 8 26 26 10 23 31 23 31 31 12 24 32 24 32 32 14 29 33 29 33 33 16 30 34 30 34 34 18 19 31 19 31 31 21 22 32 22 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.0071 117.7808 109.029 108.2864 106.9394 110.0733 106.6241 115.702 107.6474 108.205 105.5829 114.0264 105.9551 114.8951 107.32 107.8319 112.1005 106.995 110.1206 112.2175 107.1549 107.9994 111.8937 107.0347 110.1838 112.3188 107.7201 109.8461 109.4619 108.87 109.7876 111.0887 107.6484 110.7525 109.748 109.1544 108.8319 110.6327 106.5311 108.6376 108.7504 108.9548 108.7682 114.8781 106.5356 108.6511 108.7427 109.0638 108.8095 114.7273 107.6862 107.8631 111.2742 107.5983 110.5479 111.6966 107.6919 107.8485 111.2726 107.5987 110.5564 111.6979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">29 29 29 25 25 25 30 30 30 26 26 26 1 1 1 23 23 23 27 27 27 1 1 1 23 23 23 26 26 26 2 2 2 24 24 24 25 25 25 9 9 9 10 10 10 23 23 23 11 11 11 12 12 12 24 24 24 13 13 13 14 14 14 29 29 29 15 15 15 16 16 16 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 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:atom3" size="75">25 25 25 29 29 29 26 26 26 30 30 30 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 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">1 26 27 9 10 31 2 25 28 11 12 32 2 24 28 2 24 28 2 24 28 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 13 14 33 13 14 33 13 14 33 15 16 34 15 16 34 15 16 34 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">1.3548 120.0011 -113.772 58.7519 -58.9795 -179.9939 -30.0525 89.998 -142.6433 -58.0769 60.2711 -179.9989 62.3613 -57.3754 -179.9683 -56.7397 -176.4765 60.9306 -177.665 62.5982 -59.9947 -179.2969 -59.8928 59.1779 -62.7686 56.6355 175.7062 59.9988 179.4029 -61.5264 -59.1944 59.9105 179.1395 54.8264 173.9314 -66.8396 -178.3374 -59.2324 59.9966 -56.4991 59.1801 -178.5271 61.5484 177.2276 -60.4796 -177.9784 -62.2992 59.9936 59.4164 175.1672 -62.5084 -58.1499 57.6009 179.9254 -178.0735 -62.3228 60.0017 58.652 178.2638 -61.9582 -56.9876 62.6241 -177.5978 -179.3811 -59.7693 60.0087 -61.8754 57.748 177.5333 -177.5385 -57.9151 61.8702 59.9995 179.6229 -60.5918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 20910 NPrTT= 114240 LenC2= 15839 LenP2D= 48489.</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= 340 RedAO= T EigKep= 1.56D-03 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 23 out of a maximum of 180</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="96">0.00148 0.00182 0.00458 0.00539 0.00574 0.00622 0.00784 0.01178 0.01424 0.01559 0.01609 0.05063 0.05097 0.05230 0.05500 0.07157 0.07199 0.07275 0.07742 0.08311 0.08569 0.08619 0.08791 0.08806 0.08887 0.08978 0.09033 0.09072 0.09180 0.09499 0.09562 0.11259 0.12531 0.13891 0.13931 0.16730 0.17490 0.18673 0.19725 0.19769 0.20493 0.21059 0.21315 0.21947 0.23174 0.23675 0.24051 0.24247 0.24767 0.24910 0.24975 0.24993 0.25013 0.25025 0.25051 0.25093 0.25225 0.25812 0.26157 0.26723 0.27466 0.29056 0.30280 0.30682 0.30891 0.31058 0.31764 0.34295 0.35123 0.39924 0.40193 0.40934 0.43267 0.44178 0.48099 0.48907 0.51914 0.52472 0.53097 0.53258 0.53403 0.53714 0.53758 0.54021 0.54153 0.54321 0.54577 0.54681 0.54692 0.54943 0.54948 0.55068 0.55220 0.55341 0.55389 0.55723</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.82472662D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065471 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.68795 2.68809 2.64440 2.63975 2.63855 2.64003 2.63837 2.64430 2.66741 2.66830 2.66807 2.66754 2.66367 2.66442 2.66369 2.66446 2.63997 2.63892 2.64864 2.64868 2.63998 2.63888 2.72673 2.67344 2.72670 2.67359 3.01058 2.97724 2.97724 2.97097 2.97084 2.97347 2.97348 2.14348 2.14321 1.95854 1.84099 1.86380 1.87968 1.86919 2.05395 1.95841 1.84107 1.86364 1.87923 1.86962 2.05415 1.88927 1.90258 1.93092 1.89451 1.90403 1.94144 1.89446 1.88888 1.90402 1.90274 1.94150 1.93113 1.86077 1.95939 1.89290 1.95963 1.92157 1.86910 1.86079 1.95976 1.92171 1.95919 1.89285 1.86906 1.89112 1.86742 1.88786 1.89443 1.88503 2.03397 1.89119 1.86737 1.88772 1.89429 1.88488 2.03436 1.88950 1.89265 1.91025 1.89510 1.94091 1.93424 1.89256 1.89506 1.93441 1.88959 1.91000 1.94102 0.05682 2.07540 -1.98302 1.00916 -1.08711 3.08489 0.06212 2.08045 -1.97772 -1.08842 1.00782 3.08335 1.25241 -0.84189 -2.95507 -0.84222 -2.93652 1.23349 -2.95505 1.23384 -0.87934 -2.99832 -0.92185 1.16753 -0.89700 1.17946 -3.01434 1.22125 -2.98547 -0.89609 -0.91908 1.17027 -2.99519 1.18223 -3.01161 -0.89388 -2.98281 -0.89346 1.22427 -1.13511 0.90223 3.03388 0.89472 2.93205 -1.21947 3.02984 -1.21601 0.91565 0.89818 2.93550 -1.21606 -1.13173 0.90560 3.03722 3.03352 -1.21234 0.91928 0.77334 2.86018 -1.31325 -1.26994 0.81690 2.92666 2.87668 -1.31967 0.79009 -1.31020 0.77623 2.86309 2.92978 -1.26698 0.81987 0.79324 2.87966 -1.31667</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00000 -0.00006 0.00002 0.00004 -0.00004 -0.00003 0.00010 -0.00003 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00008 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00003 0.00006 -0.00010 0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00005 0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00006 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00004 -0.00005 -0.00004 -0.00001 0.00029 0.00033 0.00028 0.00063 0.00059 0.00053 -0.00042 -0.00044 -0.00039 -0.00010 -0.00002 -0.00002 -0.00007 0.00001 0.00001 -0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00028 0.00028 0.00020 0.00031 0.00030 0.00022 0.00022 0.00021 0.00013 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00024 -0.00029 -0.00026 -0.00027 -0.00031 -0.00029 -0.00032 -0.00036 -0.00034 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00010 -0.00010 -0.00011 -0.00006 -0.00006 -0.00008 -0.00008 -0.00009 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00000 -0.00003 0.00005 0.00000 0.00003 0.00001 0.00005 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00005 0.00001 0.00001 0.00005 0.00003 -0.00004 -0.00006 -0.00003 0.00008 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00007 0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00005 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00004 -0.00004 0.00007 -0.00003 0.00006 -0.00005 0.00005 0.00006 0.00000 0.00002 -0.00008 0.00001 -0.00002 -0.00008 -0.00005 0.00003 0.00011 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00034 -0.00029 -0.00029 0.00008 0.00005 0.00006 -0.00003 -0.00006 -0.00010 -0.00034 -0.00034 -0.00031 -0.00007 -0.00007 -0.00009 -0.00012 -0.00013 -0.00014 -0.00005 -0.00005 -0.00007 -0.00018 -0.00021 -0.00022 -0.00020 -0.00022 -0.00023 -0.00023 -0.00026 -0.00027 0.00025 0.00024 0.00021 0.00033 0.00032 0.00028 0.00029 0.00028 0.00025 -0.00002 -0.00005 -0.00009 0.00003 0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00050 0.00048 0.00055 0.00056 0.00053 0.00061 0.00047 0.00044 0.00052 -0.00018 -0.00014 -0.00014 -0.00016 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 0.00074 0.00073 0.00068 0.00076 0.00075 0.00070 0.00072 0.00071 0.00066</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00003 -0.00009 0.00002 0.00008 -0.00006 -0.00007 0.00016 -0.00008 -0.00002 -0.00005 0.00007 -0.00004 0.00002 0.00002 0.00008 0.00004 0.00001 -0.00005 0.00007 -0.00006 0.00007 0.00002 0.00001 0.00008 0.00011 -0.00002 -0.00009 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00011 -0.00002 0.00005 -0.00001 0.00006 -0.00004 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00008 -0.00014 0.00013 -0.00007 0.00000 0.00002 0.00003 0.00004 -0.00008 -0.00002 -0.00004 0.00009 0.00006 -0.00006 -0.00001 -0.00004 0.00001 -0.00008 0.00004 0.00004 0.00005 -0.00006 0.00000 -0.00010 -0.00004 0.00009 -0.00001 0.00006 -0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00007 -0.00004 0.00004 0.00010 -0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00006 -0.00003 0.00005 -0.00039 -0.00033 -0.00030 0.00037 0.00038 0.00034 0.00060 0.00052 0.00043 -0.00077 -0.00077 -0.00070 -0.00017 -0.00010 -0.00011 -0.00019 -0.00012 -0.00012 -0.00014 -0.00007 -0.00007 -0.00020 -0.00023 -0.00024 -0.00027 -0.00030 -0.00030 -0.00029 -0.00032 -0.00033 0.00053 0.00052 0.00040 0.00064 0.00062 0.00051 0.00051 0.00049 0.00038 -0.00004 -0.00008 -0.00010 0.00002 -0.00002 -0.00003 0.00007 0.00003 0.00001 0.00026 0.00019 0.00029 0.00029 0.00022 0.00032 0.00015 0.00008 0.00018 -0.00028 -0.00025 -0.00025 -0.00026 -0.00023 -0.00022 -0.00023 -0.00020 -0.00020 0.00064 0.00063 0.00057 0.00070 0.00069 0.00063 0.00064 0.00063 0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.68798 2.68800 2.64442 2.63983 2.63849 2.63996 2.63853 2.64423 2.66739 2.66825 2.66814 2.66750 2.66369 2.66444 2.66376 2.66450 2.63999 2.63887 2.64870 2.64862 2.64005 2.63890 2.72675 2.67352 2.72681 2.67357 3.01049 2.97719 2.97732 2.97098 2.97086 2.97346 2.97337 2.14345 2.14326 1.95853 1.84106 1.86375 1.87966 1.86913 2.05401 1.95841 1.84108 1.86372 1.87909 1.86975 2.05408 1.88927 1.90260 1.93095 1.89456 1.90395 1.94143 1.89442 1.88898 1.90409 1.90268 1.94149 1.93108 1.86078 1.95931 1.89294 1.95967 1.92161 1.86904 1.86079 1.95966 1.92167 1.95929 1.89284 1.86913 1.89108 1.86745 1.88790 1.89441 1.88503 2.03395 1.89116 1.86735 1.88765 1.89425 1.88492 2.03446 1.88950 1.89262 1.91027 1.89509 1.94095 1.93422 1.89258 1.89509 1.93440 1.88953 1.90997 1.94108 0.05643 2.07508 -1.98331 1.00952 -1.08672 3.08523 0.06272 2.08098 -1.97729 -1.08919 1.00704 3.08266 1.25224 -0.84199 -2.95517 -0.84241 -2.93663 1.23336 -2.95519 1.23377 -0.87942 -2.99852 -0.92208 1.16729 -0.89727 1.17917 -3.01465 1.22096 -2.98579 -0.89642 -0.91855 1.17078 -2.99479 1.18287 -3.01099 -0.89337 -2.98229 -0.89297 1.22465 -1.13515 0.90214 3.03379 0.89474 2.93204 -1.21951 3.02991 -1.21598 0.91566 0.89843 2.93569 -1.21577 -1.13144 0.90582 3.03755 3.03367 -1.21226 0.91947 0.77305 2.85993 -1.31350 -1.27019 0.81668 2.92644 2.87644 -1.31987 0.78989 -1.30955 0.77686 2.86366 2.93048 -1.26629 0.82050 0.79387 2.88029 -1.31610</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">0.000042 0.000011 0.003771 0.000655</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">-5.996060e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" 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 23 24 24 25 25 26 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 34 25 29 26 30 26 27 28 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4224 1.4225 1.3994 1.3969 1.3963 1.397 1.3962 1.3993 1.4115 1.412 1.4119 1.4116 1.4096 1.4099 1.4096 1.41 1.397 1.3965 1.4016 1.4016 1.397 1.3964 1.4429 1.4147 1.4429 1.4148 1.5931 1.5755 1.5755 1.5722 1.5721 1.5735 1.5735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">25 26 1 1 1 23 23 26 2 2 2 24 24 25 3 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 23 11 11 11 12 12 24 13 13 13 14 14 29 15 15 15 16 16 30 17 17 17 18 18 19 20 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">23 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 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">29 30 23 26 27 26 27 27 24 25 28 25 28 28 4 5 25 5 25 25 7 8 26 8 26 26 10 23 31 23 31 31 12 24 32 24 32 32 14 29 33 29 33 33 16 30 34 30 34 34 18 19 31 19 31 31 21 22 32 22 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">122.8122 122.797 112.216 105.4811 106.7877 107.6975 107.0967 117.6826 112.2088 105.4856 106.7787 107.6719 107.1213 117.6944 108.2473 109.0097 110.6333 108.5476 109.0931 111.2365 108.5448 108.2249 109.0925 109.0191 111.2397 110.6455 106.614 112.2649 108.4552 112.2785 110.0977 107.0914 106.6153 112.2857 110.1059 112.2533 108.4522 107.0893 108.3531 106.9953 108.1663 108.5427 108.0041 116.5378 108.3574 106.9925 108.1584 108.5346 107.9957 116.5601 108.2606 108.441 109.4492 108.5812 111.2058 110.8236 108.4359 108.5787 110.8338 108.2653 109.4349 111.2125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">29 29 29 25 25 25 30 30 30 26 26 26 1 1 1 23 23 23 27 27 27 1 1 1 23 23 23 26 26 26 2 2 2 24 24 24 25 25 25 9 9 9 10 10 10 23 23 23 11 11 11 12 12 12 24 24 24 13 13 13 14 14 14 29 29 29 15 15 15 16 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 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:atom3" size="74">25 25 25 29 29 29 26 26 26 30 30 30 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 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">1 26 27 9 10 31 2 25 28 11 12 32 2 24 28 2 24 28 2 24 28 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 13 14 33 13 14 33 13 14 33 15 16 34 15 16 34 15 16 34 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">3.2555 118.9118 -113.6185 57.8204 -62.2866 176.7515 3.5591 119.2012 -113.3151 -62.3618 57.7436 176.6631 71.7578 -48.2366 -169.313 -48.2556 -168.25 70.6736 -169.3119 70.6937 -50.3827 -171.791 -52.8181 66.8944 -51.3946 67.5783 -172.7092 69.9725 -171.0546 -51.3421 -52.6594 67.0513 -171.6117 67.7368 -172.5526 -51.2155 -170.9022 -51.1915 70.1455 -65.0369 51.6938 173.8287 51.2636 167.9943 -69.8707 173.5973 -69.672 52.463 51.4617 168.1918 -69.675 -64.8432 51.8869 174.0201 173.8077 -69.4622 52.671 44.3089 163.8762 -75.2436 -72.7621 46.8052 167.6854 164.8213 -75.6114 45.2689 -75.0687 44.4747 164.0427 167.8639 -72.5927 46.9754 45.4491 164.9924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0172"
                                 y3="1.1870"
                                 z3="0.8618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.0267"
                                 y3="-1.5441"
                                 z3="0.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.3665"
                                 y3="1.1909"
                                 z3="-2.6426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.7778"
                                 y3="2.7689"
                                 z3="-1.2002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.2450"
                                 y3="2.0070"
                                 z3="-1.4223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.7795"
                                 y3="-2.6703"
                                 z3="-1.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.1980"
                                 y3="-1.7658"
                                 z3="-1.8567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="0.4760"
                                 y3="-0.7901"
                                 z3="-2.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-2.3042"
                                 y3="2.1501"
                                 z3="0.9807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.0032"
                                 y3="0.1753"
                                 z3="1.8751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="1.8967"
                                 y3="0.2268"
                                 z3="1.7656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.1063"
                                 y3="-1.9282"
                                 z3="1.4580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.6125"
                                 y3="1.0019"
                                 z3="1.7421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.4509"
                                 y3="1.2404"
                                 z3="-0.4164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.4262"
                                 y3="-0.7185"
                                 z3="2.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="4.4078"
                                 y3="-1.5842"
                                 z3="0.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.6496"
                                 y3="-1.0902"
                                 z3="0.3168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.7243"
                                 y3="-1.4109"
                                 z3="-0.6566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-3.9093"
                                 y3="-1.6687"
                                 z3="1.4997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="3.9561"
                                 y3="1.7846"
                                 z3="1.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.7340"
                                 y3="0.7835"
                                 z3="0.2499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="3.9435"
                                 y3="0.9255"
                                 z3="-0.9847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.7704"
                                 y3="0.3969"
                                 z3="-0.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.8156"
                                 y3="-0.6101"
                                 z3="-0.3588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.3550"
                                 y3="0.6184"
                                 z3="-0.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.3938"
                                 y3="-0.7248"
                                 z3="-0.4572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.0541"
                                 y3="1.6439"
                                 z3="-1.4115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.1239"
                                 y3="-1.4911"
                                 z3="-1.7446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.4898"
                                 y3="0.8223"
                                 z3="0.7877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.4011"
                                 y3="-0.7143"
                                 z3="0.9328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.9682"
                                 y3="0.5361"
                                 z3="0.6404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.9059"
                                 y3="-0.5702"
                                 z3="0.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.3173"
                                 y3="-0.9196"
                                 z3="0.4537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.3836"
                                 y3="0.7417"
                                 z3="0.2778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 F 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.0706703999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.748541 0.000000 3.521767 4.219748 0.000000 2.707908 4.715838 2.177101 0.000000 2.735445 4.257764 2.179927 2.172910 0.000000 4.739964 2.708850 4.120020 5.686889 4.713636 0.000000 4.183725 2.688268 3.170348 4.601202 4.515636 2.176067 0.000000 4.226540 3.512802 2.161844 4.114736 3.229260 2.182523 2.173318 0.000000 2.484365 4.360874 4.219366 2.732972 4.288555 6.351413 4.960725 5.566008 0.000000 2.448369 2.934513 4.911196 4.205453 4.977828 5.400514 4.282820 5.414884 2.188695 0.000000 2.324188 2.882089 5.048147 4.734046 3.708980 4.709415 5.164173 4.926881 4.686439 3.901777 0.000000 3.816959 2.348746 5.714757 6.119380 4.952147 3.572771 4.683162 4.736603 6.026015 4.635372 2.186910 0.000000 4.682518 5.378300 6.106540 5.146294 6.733050 7.411485 5.680698 7.078829 2.688186 2.740329 6.555228 7.335426 0.000000 4.614579 5.316609 4.651961 4.054913 5.834620 6.670607 4.657581 5.854609 2.718044 3.518046 6.788264 7.519992 2.177641 0.000000 4.989788 4.784496 7.005006 7.078736 5.470541 5.665168 6.953582 6.323303 7.400746 6.494987 2.720501 2.693020 9.207775 9.431455 0.000000 5.276700 4.457941 6.164901 6.893856 5.021089 4.225287 5.939598 4.972721 7.731436 6.881486 3.516566 2.695336 9.526636 9.312333 2.177563 0.000000 6.099721 5.646125 6.470905 6.397529 7.755812 6.943091 4.999728 6.898215 4.704467 4.162454 7.796163 7.884070 2.735679 2.721426 10.238431 10.071902 0.000000 4.774643 3.892639 4.689177 5.142771 6.079661 4.808489 2.819288 4.774930 4.168712 3.447857 6.335989 6.223747 3.516286 2.759535 8.630578 8.168874 2.181086 0.000000 4.869331 3.998341 6.155274 6.065315 6.972493 5.806291 4.315785 6.232603 4.174798 2.678522 6.113367 6.021339 2.772247 3.525285 8.410649 8.434812 2.182329 2.179522 0.000000 4.021142 5.211732 5.697308 5.320938 3.656397 6.144563 6.888486 5.801379 6.271090 6.231580 2.687433 4.171045 8.634437 8.546340 2.764440 3.522041 10.051360 8.486113 8.603427 0.000000 5.797718 6.220541 6.763773 6.960470 4.944120 6.369995 7.680450 6.298973 8.186228 7.929404 4.163188 4.687540 10.455832 10.216893 2.715590 2.718066 11.536966 9.751747 10.028386 2.181221 0.000000 4.377795 4.921922 4.625491 5.072991 2.939904 4.854438 5.868433 4.291044 6.663047 6.641122 3.498817 4.181590 8.980335 8.419506 3.525117 2.772437 9.888605 8.022566 8.635310 2.181982 2.179516 0.000000 2.278164 2.764168 2.795175 2.705195 3.579690 4.232416 2.691825 3.551426 2.270534 2.257794 4.241869 4.872261 3.586240 2.810656 6.758138 6.504183 4.209194 2.678435 3.506988 6.051846 7.539038 5.772235 0.000000 2.842286 2.257751 3.636056 4.341811 2.881984 2.706310 3.558248 2.826436 5.136703 4.493372 2.284744 2.263329 6.952179 6.534270 3.585112 2.806606 7.511068 5.605395 6.111394 3.495737 4.203153 2.697735 3.724707 0.000000 1.364499 2.359349 2.380787 2.357478 2.382775 3.766475 2.953080 2.995250 2.804974 2.789779 3.101962 3.968148 4.751213 4.143725 5.526382 5.265012 5.601130 3.946619 4.606289 4.666412 6.118941 4.358649 1.432900 2.494284 0.000000 2.358741 1.366811 3.003987 3.759074 3.019717 2.381356 2.361379 2.386210 4.196643 3.463439 2.846944 2.837044 5.734235 5.228269 4.772748 4.142344 6.103710 4.179622 4.820485 4.601320 5.593987 3.949951 2.439565 1.429809 1.542932 0.000000 2.319054 3.744672 1.348484 1.354258 1.348933 4.409024 3.623916 2.872128 3.322922 4.093595 3.988453 5.065694 5.579997 4.526023 6.160891 5.710321 6.463122 4.834464 5.857557 4.692394 6.082980 4.084001 2.367906 3.111988 1.519263 2.592690 0.000000 3.739713 2.302941 2.870544 4.388284 3.687472 1.349541 1.354786 1.348216 5.155702 4.517042 4.291329 3.791782 6.387927 5.491266 5.818669 4.664294 6.143565 3.999852 5.179163 5.750175 6.373779 4.583312 3.011788 2.357637 2.583722 1.522321 3.157668 0.000000 2.500449 3.423724 4.051077 3.266794 4.498483 5.427249 3.919166 4.956208 1.354529 1.355665 4.533463 5.398026 2.334307 2.338927 7.205329 7.337834 3.723404 2.932094 2.954151 6.521509 8.241457 6.673785 1.419517 4.680032 2.419091 3.501206 3.382919 4.312284 0.000000 3.077037 2.593681 4.906412 5.175691 3.780018 3.713326 4.673380 4.237225 5.508805 4.590989 1.354121 1.355100 7.265734 7.251972 2.335398 2.341039 8.082978 6.366472 6.407293 2.944538 3.717254 2.957152 4.506299 1.421935 3.312271 2.441611 4.133383 3.599657 5.128654 0.000000 4.010373 4.457615 4.917224 4.307187 5.796183 6.217458 4.382723 5.799186 2.343010 2.348592 5.979866 6.606118 1.358615 1.358626 8.611547 8.657208 2.361498 2.352128 2.367068 8.031073 9.713207 8.086259 2.418657 5.980344 3.742588 4.671364 4.556061 5.151994 1.513035 6.497460 0.000000 4.298676 4.062255 5.792265 6.106416 4.345558 4.590683 5.899433 5.043197 6.781044 6.043582 2.347584 2.335139 8.708111 8.643907 1.358756 1.358309 9.584459 7.822747 7.918755 2.361563 2.352465 2.367106 5.883712 2.414783 4.578592 3.750530 5.069163 4.677762 6.545828 1.513972 7.954189 0.000000 4.805743 4.336942 5.445191 5.372939 6.559234 5.831836 3.972913 5.817921 3.708552 2.928181 6.453612 6.579402 2.332226 2.332493 8.898673 8.757602 1.350137 1.351218 1.349715 8.722596 10.196603 8.585698 2.980183 6.194224 4.322282 4.802307 5.312756 4.988326 2.546670 6.738589 1.508572 8.240136 0.000000 4.461658 4.975063 5.594101 5.738822 3.787101 5.370856 6.480579 5.229081 6.870541 6.607828 2.943356 3.702342 9.118207 8.875754 2.332349 2.332965 10.199141 8.440665 8.722113 1.350090 1.351335 1.349584 6.196532 2.971068 4.779228 4.313856 4.833309 5.217331 6.892759 2.545440 8.362195 1.508719 8.859826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2368304 0.0787909 0.0776983</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2140</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5765 -0.2241 0.0367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7715 0.1282 0.6433 0.5765 -0.2241 0.0367</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.1043 -0.3761 1.5174 0.1763 0.8495 1.8060 -0.4182 1.0101 -1.1769 0.6926</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10526.7384 -2074.5199 -1911.8513 17.3872 -8.2402 29.1226 -3.0344 0.5777 3.8538 -2089.5023 -2050.9120 -663.7571 0.4824 -1.3869 5.6969</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.194225"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-0.80871"
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                                 z3="-2.707415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="-0.674515"
                                 y3="2.888501"
                                 z3="-1.343106">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.758804"
                                 z3="-1.901915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 id="a23"
                                 x3="-1.776137"
                                 y3="0.485924"
                                 z3="-0.200819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.778374"
                                 y3="-0.485715"
                                 z3="-0.161845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.356597"
                                 y3="0.709741"
                                 z3="-0.330595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.361456"
                                 y3="-0.712291"
                                 z3="-0.313475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.145385"
                                 y3="1.621125"
                                 z3="-1.598241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.172496"
                                 y3="-1.643156"
                                 z3="-1.570434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.535954"
                                 y3="0.989894"
                                 z3="0.880912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.51982"
                                 y3="-0.978071"
                                 z3="0.937935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.036047"
                                 y3="0.604317"
                                 z3="0.611162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.024316"
                                 y3="-0.595904"
                                 z3="0.689044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.32892"
                                 y3="-0.912056"
                                 z3="0.309962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.324063"
                                 y3="0.917783"
                                 z3="0.381143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 F 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.0706703999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.848951 0.000000 3.639679 4.342984 0.000000 2.719124 4.821624 2.265758 0.000000 2.892682 4.389877 2.276096 2.267532 0.000000 4.821632 2.717579 4.496283 5.955616 4.735109 0.000000 4.389174 2.894103 3.002474 4.731242 4.271732 2.267533 0.000000 4.344149 3.639491 2.768744 4.498754 3.007168 2.265513 2.276108 0.000000 2.810524 4.421804 4.249419 2.970142 4.705137 6.568874 5.233907 6.061435 0.000000 2.825252 2.989078 5.041188 4.467849 5.378506 5.555423 4.699291 5.863213 2.264049 0.000000 2.996450 2.823465 5.865491 5.564186 4.703954 4.463590 5.378074 5.039344 5.468424 4.290052 0.000000 4.425552 2.811580 6.056382 6.570764 5.233687 2.963178 4.701724 4.240576 6.826828 5.466214 2.264026 0.000000 5.063860 5.244948 5.968764 5.480776 7.053825 7.359795 5.818849 7.464544 2.827760 2.726942 7.003808 7.972881 0.000000 4.851360 5.280363 4.324409 4.212034 5.902818 6.776495 4.794251 6.307188 2.729244 3.645762 7.320762 8.029986 2.286120 0.000000 5.251629 5.063405 7.463649 7.368022 5.822240 5.475714 7.051243 5.962514 7.976777 7.005097 2.728703 2.825682 9.702448 9.811253 0.000000 5.278197 4.851261 6.297026 6.772577 4.787892 4.212235 5.898534 4.314197 8.026737 7.316508 3.645969 2.730744 9.806251 9.418543 2.286206 0.000000 6.426755 5.522227 6.229596 6.690181 7.854544 6.848371 5.126570 7.257649 4.845019 4.278483 7.999881 8.243845 2.673040 2.934166 10.534650 10.243700 0.000000 5.219732 4.153141 4.270384 5.287007 6.037248 4.930306 2.957480 5.089066 4.408956 3.993501 6.844281 6.785296 3.630353 2.724959 9.136181 8.472363 2.263693 0.000000 4.981300 3.493887 5.603524 6.065488 6.748136 5.142630 3.971685 5.982358 4.310887 2.833575 5.948885 6.112322 2.987027 3.637924 8.446268 8.320867 2.270440 2.271987 0.000000 3.503395 4.984218 5.998615 5.163506 3.990041 6.073201 6.758127 5.616167 6.120681 5.952264 2.832520 4.311743 8.451729 8.332507 2.985352 3.638296 9.809728 8.455324 8.074844 0.000000 5.525243 6.426955 7.260182 6.856881 5.131378 6.692733 7.855945 6.230450 8.247124 8.000377 4.279223 4.844693 10.535942 10.249037 2.673935 2.932098 11.624656 10.045471 9.803795 2.270390 0.000000 4.143912 5.217535 5.088392 4.927356 2.956530 5.296257 6.040311 4.277776 6.778083 6.835694 3.989091 4.409838 9.129485 8.471092 3.630709 2.726314 10.040426 8.282811 8.442905 2.271953 2.263745 0.000000 2.378506 2.659917 2.752684 2.879369 3.665221 4.335025 2.895967 3.957265 2.346724 2.347300 4.616776 5.243519 3.609482 2.880154 6.980628 6.554867 4.299519 2.886341 3.233053 5.746389 7.534041 5.825765 0.000000 2.659089 2.378455 3.954567 4.335594 2.896241 2.881498 3.665249 2.751787 5.242086 4.612616 2.347365 2.346686 6.977189 6.557629 3.609672 2.877820 7.530896 5.829492 5.735731 3.240217 4.300706 2.885920 3.685125 0.000000 1.422402 2.402424 2.448294 2.423477 2.454652 3.885780 3.056854 3.215873 2.991735 3.027796 3.671577 4.387155 4.888438 4.202273 5.787366 5.289837 5.710047 4.139306 4.382920 4.422811 6.125805 4.384498 1.442924 2.452691 0.000000 2.402295 1.422477 3.213846 3.885753 3.057826 2.423586 2.454623 2.448432 4.386192 3.667002 3.028280 2.990760 5.783815 5.293407 4.888395 4.199546 6.122489 4.388478 4.410636 4.391369 5.711726 4.139001 2.453102 1.442909 1.593132 0.000000 2.408295 3.860125 1.399357 1.396895 1.396263 4.616346 3.569852 3.116550 3.547857 4.365647 4.832762 5.450542 5.749181 4.507980 6.510704 5.660444 6.533377 4.800353 5.608855 4.744562 6.228770 4.170806 2.429161 3.194191 1.575486 2.711520 0.000000 3.860103 2.408215 3.113802 4.615736 3.572202 1.397041 1.396167 1.399305 5.451103 4.827420 4.363964 3.542442 6.506965 5.666503 5.745561 4.503569 6.223768 4.172923 4.726881 5.618803 6.535041 4.805497 3.194683 2.429534 2.711691 1.575488 3.279840 0.000000 2.751244 3.350538 3.983518 3.466398 4.729813 5.505815 4.154055 5.351846 1.411534 1.412002 4.998564 6.004427 2.398756 2.422710 7.592859 7.536027 3.847529 3.239966 2.965972 6.227723 8.238289 6.740964 1.414726 4.677413 2.509150 3.566367 3.501353 4.503082 0.000000 3.353878 2.750992 5.349955 5.509746 4.155671 3.463973 4.728612 3.979427 6.004664 4.996353 1.411884 1.411600 7.590067 7.539449 2.398665 2.422550 8.235954 6.747285 6.219980 2.968017 3.847894 3.238764 4.679240 1.414805 3.568145 2.509024 4.504590 3.499169 5.425587 0.000000 4.297075 4.339557 4.653951 4.509607 5.930807 6.188849 4.490651 6.143895 2.422635 2.447668 6.394835 7.135651 1.409554 1.409948 8.998249 8.826117 2.427221 2.452669 2.451196 7.782106 9.745053 8.161535 2.404273 5.966005 3.799523 4.682568 4.588313 5.246174 1.572169 6.752047 0.000000 4.341683 4.296806 6.141493 6.192716 4.491701 4.509184 5.929609 4.649868 7.135988 6.392922 2.447640 2.422587 8.995997 8.829286 1.409563 1.409969 9.742571 8.166407 7.774006 2.451371 2.427015 2.452754 5.967199 2.404248 4.683671 3.799360 5.247218 4.586774 6.751942 1.572103 8.149605 0.000000 5.097348 4.192450 5.048049 5.525536 6.535356 5.635203 3.945167 5.988603 3.864153 3.174100 6.687735 6.956596 2.417791 2.415631 9.197363 8.877465 1.397014 1.396455 1.401597 8.450458 10.235670 8.648888 2.954987 6.140311 4.338190 4.735843 5.249782 4.932864 2.675467 6.877787 1.573494 8.367809 0.000000 4.193565 5.097430 5.992693 5.642920 3.951463 5.530587 6.538789 5.052522 6.957642 6.685888 3.172637 3.864503 9.196704 8.882139 2.417683 2.415524 10.235201 8.654449 8.443691 1.401622 1.397018 1.396433 6.143095 2.957224 4.739033 4.340725 4.938484 5.253815 6.878576 2.675738 8.369147 1.573499 8.844631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2199888 0.0766240 0.0742963</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= 315 315 315 317 317 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 20910 NPrTT= 114240 LenC2= 15602 LenP2D= 47413.</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= 340 RedAO= T EigKep= 2.08D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 319 320 320 321 321 MxSgAt= 34 MxSgA2= 34.</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">-2724.72761473996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2724.63816341931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089451320657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.32965521980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691491800500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.33304645592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003391236116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34206768705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009021231129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34238725991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319572862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34240802360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020763687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247618790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068164298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247759418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001406279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247801150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247855831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000546813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247858273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247858409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247858410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.34247858425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</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">-2725.34247858</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">2.718478108509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.656202724046e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.070056428649e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369498 IEndB=      369498 NGot=   402653184 MDV=   402416267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416267 LenY=   402300226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.70258064e-02 4.31000709e-02 7.02954397e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019458074 0.021339790 0.030896209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033311932 -0.021116656 0.032724586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022656799 0.003658978 -0.035593353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024628776 0.033471241 0.011672529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046876683 0.007740666 0.004499095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024333340 -0.034945496 0.006670544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043200518 -0.008872852 0.000573174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027781055 0.003060174 -0.035532225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004047530 0.046149781 0.008986869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008815647 -0.023878035 0.045155215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007823120 0.028015054 0.035350567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003390991 -0.042012610 0.023270389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017045920 0.012752013 0.041403415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013430805 0.021663393 -0.039957782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012577835 -0.000412484 0.044118842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014351814 -0.033151163 -0.030287980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043912634 0.000531914 -0.002967171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018612065 -0.015067280 -0.039043152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013569816 -0.022713933 0.038741046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015935585 0.034453808 0.028281928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044148869 -0.003291845 0.001418707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014906980 0.003077224 -0.043078465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013013600 -0.010300134 -0.013513865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013168366 0.012398499 -0.014182232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011442986 -0.005252019 -0.010932774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015125243 0.000560430 -0.008694476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939204 0.004244424 -0.004189434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738267 0.000641417 -0.005271111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014216582 -0.008406774 -0.022615926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010001728 -0.001799864 -0.024471232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005299129 -0.005073863 -0.007287757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005439088 0.004249001 -0.010816438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584241 -0.004107191 -0.003132958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165723 0.002394393 -0.002194782</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046876683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022193713</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">-2725.43431381581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43437909576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065279949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455684650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177750741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455719485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455855319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001358341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455893311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455895150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455895206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43455895203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-2725.43455895</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.714678465591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.626420303659e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.924145821581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369498 IEndB=      369498 NGot=   402653184 MDV=   402416267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416267 LenY=   402300226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-24.373155 -24.373115 -24.367669 -24.367662 -24.367379 -24.367333 -24.365784 -24.365681 -24.361048 -24.361021 -24.359768 -24.359747 -24.359502 -24.359499 -24.359264 -24.359258 -24.358984 -24.358976 -24.357978 -24.357931 -24.357660 -24.357645 -18.916635 -18.916602 -10.225332 -10.225286 -10.217644 -10.217641 -10.213838 -10.213835 -10.179107 -10.179050 -10.172822 -10.172816 -1.263691 -1.259936 -1.256112 -1.256097 -1.239015 -1.236906 -1.220664 -1.215460 -1.211387 -1.203420 -1.182205 -1.181675 -1.180732 -1.178424 -1.177040 -1.176986 -1.172883 -1.172861 -1.168898 -1.168895 -1.164350 -1.164311 -1.092560 -1.090920 -0.859017 -0.821921 -0.791797 -0.769259 -0.726633 -0.722241 -0.695705 -0.671468 -0.647512 -0.639078 -0.625340 -0.622654 -0.614858 -0.607601 -0.603864 -0.595485 -0.593437 -0.591214 -0.583988 -0.581083 -0.580162 -0.577140 -0.574591 -0.567129 -0.565325 -0.563929 -0.558885 -0.556761 -0.551521 -0.542189 -0.539561 -0.488738 -0.482408 -0.457030 -0.456876 -0.456035 -0.454134 -0.451966 -0.449641 -0.447094 -0.446757 -0.444809 -0.443390 -0.442944 -0.442209 -0.439437 -0.438570 -0.434281 -0.431861 -0.431239 -0.427640 -0.426350 -0.425142 -0.423234 -0.422704 -0.422585 -0.421293 -0.416772 -0.416498 -0.413827 -0.411594 -0.409815 -0.407672 -0.403728 -0.403509 -0.402665 -0.402144 -0.401778 -0.401142 -0.399904 -0.399173 -0.398734 -0.398666 -0.395029 -0.394362 -0.379465 -0.369020 -0.368607 -0.354204 -0.113738 -0.110913 -0.084383 -0.081810 -0.078768 -0.070911 -0.053276 -0.037862 -0.019584 -0.014605 -0.013583 -0.013235 -0.008589 -0.005761 0.000758 0.002844 0.006609 0.019675 0.031745 0.032522 0.040007 0.041413 0.058482 0.067692 0.081181 0.093905 0.096364 0.100619 0.120073 0.120485 0.125235 0.145654 0.149204 0.180969 0.191754 0.196879 0.204536 0.207428 0.216649 0.233833 0.238593 0.238699 0.243112 0.246782 0.251486 0.264290 0.279954 0.287602 0.288380 0.306039 0.325144 0.325458 0.346912 0.360083 0.365421 0.378090 0.381272 0.384231 0.393919 0.412019 0.416668 0.436144 0.460524 0.489104 0.526093 0.551754 0.558389 0.582207 0.610723 0.617169 0.655167 0.660079 0.670474 0.670798 0.679847 0.685869 0.699590 0.704691 0.710032 0.712026 0.727927 0.736139 0.736454 0.745649 0.756045 0.758526 0.772800 0.773404 0.793418 0.795007 0.799572 0.811452 0.824154 0.828162 0.833158 0.837322 0.868695 0.875020 0.882926 0.891741 0.898410 0.899383 0.917986 0.925958 0.932922 0.939200 0.941395 0.956419 0.960275 0.967155 0.969784 0.980074 0.992736 0.993934 1.002812 1.006259 1.012545 1.016515 1.019412 1.034793 1.044205 1.049015 1.050571 1.062249 1.067740 1.078333 1.087931 1.093241 1.101393 1.111722 1.113970 1.119715 1.131626 1.150847 1.153693 1.159038 1.163425 1.177472 1.189567 1.213504 1.222576 1.228943 1.249070 1.286115 1.327886 1.653143 1.712165 1.784025 1.794665 1.798315 1.804755 1.818399 1.827613 1.866572 1.875173 1.897258 1.901008 1.916053 1.930788 1.955132 1.968998 2.010280 2.022296 2.089049 2.089468 2.118472 2.151667 2.160624 2.202574 22.109099 22.146407 22.171536 22.273422 22.279058 22.286325 22.366620 22.374325 22.381603 22.433265 41.472718 41.500011 52.854999 52.860780 52.860997 52.871390 52.876528 52.877242 52.891631 52.897690 52.909625 52.910140 52.920214 52.924302 52.928811 52.937392 52.945561 52.951380 52.977687 52.984720 52.992706 53.003741 53.004607 53.008861</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">37.165985 37.165990 37.165882 37.165911 37.166118 37.166126 37.166039 37.166042 37.166272 37.166275 37.166231 37.166231 37.166515 37.166515 37.166516 37.166517 37.166268 37.166268 37.166016 37.166017 37.166022 37.166021 29.113446 29.113464 15.964041 15.964707 15.964948 15.964946 15.964384 15.964654 15.960955 15.959195 15.960242 15.960287 3.198145 3.268117 3.209446 3.210120 3.228411 3.258777 3.444730 3.508232 3.573908 3.687772 3.839719 3.852702 3.848520 3.883516 3.787467 3.790291 3.859494 3.859548 3.876880 3.876705 3.931760 3.932134 2.864895 2.963416 2.162082 2.259195 2.373333 2.436240 2.520886 2.553346 2.536343 2.607487 2.816027 2.885537 2.553382 2.316470 2.310719 2.378273 2.381708 2.598643 2.564808 2.599542 2.707946 2.761099 2.734676 2.822763 2.808671 2.778080 2.798230 2.789057 2.748627 2.720808 2.689648 2.996914 2.956439 2.751529 2.790951 3.003130 2.976768 2.999274 3.100511 3.090729 3.130247 3.062789 3.166948 3.100752 3.121430 3.132209 3.142832 3.178559 3.194651 3.240188 3.135523 3.195672 3.178940 3.239478 3.249923 3.302354 3.280895 3.280638 3.247031 3.322605 3.292741 3.297844 3.388264 3.361537 3.362324 3.370627 3.387137 3.418171 3.446658 3.399107 3.540230 3.352230 3.305820 3.465337 3.428076 3.515703 3.496069 3.062124 3.219535 3.224383 2.956026 3.193938 3.252271 3.305132 3.326293 3.351999 3.435123 3.183446 3.445958 4.064373 3.881941 4.439387 4.191012 3.935010 4.086004 3.957579 3.726471 3.989346 3.445715 3.793003 3.760551 3.826292 3.846508 3.462184 3.366605 3.338396 3.383604 3.416887 3.559131 3.169754 3.215344 3.105582 3.558713 3.406873 1.872464 1.764237 1.718812 2.254838 1.619020 1.982582 1.944423 1.779270 1.778556 1.978467 1.856819 1.968649 1.927341 1.897803 2.013626 1.924666 1.909394 2.145264 2.050987 1.919869 2.155391 1.911476 1.930924 2.011541 1.941142 2.178717 2.169585 2.183791 2.256159 2.270037 2.274250 2.748521 2.517919 2.502131 2.930825 2.795154 2.815890 3.017378 3.076748 3.050245 3.189188 3.216620 3.202146 3.120107 3.077045 3.116860 3.018097 2.978119 3.232169 3.158645 3.214872 3.119181 3.222102 3.199946 3.218455 3.262746 3.180370 3.334408 3.265396 3.273873 3.261257 3.344058 3.309258 3.361645 3.343825 3.453321 3.181873 3.311599 3.411989 3.425562 3.398771 3.392721 3.315178 3.368338 3.402872 3.455001 3.372519 3.437542 3.357283 3.482340 3.425243 3.432881 3.473621 3.454799 3.463170 3.486611 3.450887 3.456672 3.507681 3.528557 3.582035 3.472585 3.467738 3.548477 3.565468 3.479898 3.590039 3.709307 3.548251 3.617697 3.480765 3.656999 3.541518 3.552505 3.548070 3.591168 3.570597 3.637997 3.599578 3.615428 3.570208 3.637131 5.612627 5.825358 6.262852 6.266405 6.231332 6.337741 6.357272 6.371105 6.451246 6.382485 6.402252 6.385864 6.405161 6.444402 6.435059 6.476136 6.505259 6.513943 6.505125 6.439993 6.503140 6.515161 6.563467 6.698043 57.405189 57.403368 57.403562 57.385841 57.389283 57.388222 57.381425 57.378359 57.390430 57.385218 105.845241 105.840332 135.441881 135.441293 135.441364 135.439334 135.437519 135.437462 135.433473 135.432793 135.434028 135.433358 135.432475 135.432075 135.433144 135.431820 135.432189 135.431789 135.431135 135.430206 135.433346 135.431579 135.423451 135.429416</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.714678465591D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13633.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T14:31:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.087216 -0.087256 -0.101476 -0.095305 -0.097684 -0.091945 -0.096387 -0.103757 -0.093209 -0.092316 -0.089679 -0.093537 -0.102057 -0.100636 -0.101036 -0.100065 -0.104518 -0.108130 -0.109297 -0.110867 -0.105880 -0.107518 -0.259449 -0.251648 0.199736 0.167744 0.347437 0.329455 0.324646 0.320194 0.147854 0.146118 0.354216 0.353470</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-24.36733 -24.36578 -24.36568 -24.36105 -24.36102 -24.35977 -24.35975 -24.35950 -24.35950 -24.35926 -24.35926 -24.35898 -24.35898 -24.35798 -24.35793 -24.35766 -24.35764 -18.91663 -18.91660 -10.22533 -10.22529 -10.21764 -10.21764 -10.21384 -10.21383 -10.17911 -10.17905 -10.17282 -10.17282 -1.26369 -1.25994 -1.25611 -1.25610 -1.23901 -1.23691 -1.22066 -1.21546 -1.21139 -1.20342 -1.18220 -1.18167 -1.18073 -1.17842 -1.17704 -1.17699 -1.17288 -1.17286 -1.16890 -1.16890 -1.16435 -1.16431 -1.09256 -1.09092 -0.85902 -0.82192 -0.79180 -0.76926 -0.72663 -0.72224 -0.69570 -0.67147 -0.64751 -0.63908 -0.62534 -0.62265 -0.61486 -0.60760 -0.60386 -0.59549 -0.59344 -0.59121 -0.58399 -0.58108 -0.58016 -0.57714 -0.57459 -0.56713 -0.56532 -0.56393 -0.55888 -0.55676 -0.55152 -0.54219 -0.53956 -0.48874 -0.48241 -0.45703 -0.45688 -0.45603 -0.45413 -0.45197 -0.44964 -0.44709 -0.44676 -0.44481 -0.44339 -0.44294 -0.44221 -0.43944 -0.43857 -0.43428 -0.43186 -0.43124 -0.42764 -0.42635 -0.42514 -0.42323 -0.42270 -0.42259 -0.42129 -0.41677 -0.41650 -0.41383 -0.41159 -0.40982 -0.40767 -0.40373 -0.40351 -0.40267 -0.40214 -0.40178 -0.40114 -0.39990 -0.39917 -0.39873 -0.39867 -0.39503 -0.39436 -0.37946 -0.36902 -0.36861 -0.35420</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.11374 -0.11091 -0.08438 -0.08181 -0.07877 -0.07091 -0.05328 -0.03786 -0.01958 -0.01460 -0.01358 -0.01323 -0.00859 -0.00576 0.00076 0.00284 0.00661 0.01968 0.03174 0.03252 0.04001 0.04141 0.05848 0.06769 0.08118 0.09391 0.09636 0.10062 0.12007 0.12049 0.12523 0.14565 0.14920 0.18097 0.19175 0.19688 0.20454 0.20743 0.21665 0.23383 0.23859 0.23870 0.24311 0.24678 0.25149 0.26429 0.27995 0.28760 0.28838 0.30604 0.32514 0.32546 0.34691 0.36008 0.36542 0.37809 0.38127 0.38423 0.39392 0.41202 0.41667 0.43614 0.46052 0.48910 0.52609 0.55175 0.55839 0.58221 0.61072 0.61717 0.65517 0.66008 0.67047 0.67080 0.67985 0.68587 0.69959 0.70469 0.71003 0.71203 0.72793 0.73614 0.73645 0.74565 0.75604 0.75853 0.77280 0.77340 0.79342 0.79501 0.79957 0.81145 0.82415 0.82816 0.83316 0.83732 0.86869 0.87502 0.88293 0.89174 0.89841 0.89938 0.91799 0.92596 0.93292 0.93920 0.94140 0.95642 0.96028 0.96716 0.96978 0.98007 0.99274 0.99393 1.00281 1.00626 1.01254 1.01651 1.01941 1.03479 1.04421 1.04901 1.05057 1.06225 1.06774 1.07833 1.08793 1.09324 1.10139 1.11172 1.11397 1.11971 1.13163 1.15085 1.15369 1.15904 1.16342 1.17747 1.18957 1.21350 1.22258 1.22894 1.24907 1.28612 1.32789 1.65314 1.71216 1.78402 1.79467 1.79831 1.80476 1.81840 1.82761 1.86657 1.87517 1.89726 1.90101 1.91605 1.93079 1.95513 1.96900 2.01028 2.02230 2.08905 2.08947 2.11847 2.15167 2.16062 2.20257 22.10910 22.14641 22.17154 22.27342 22.27906 22.28633 22.36662 22.37433 22.38160 22.43326 41.47272 41.50001 52.85500 52.86078 52.86100 52.87139 52.87653 52.87724 52.89163 52.89769 52.90963 52.91014 52.92021 52.92430 52.92881 52.93739 52.94556 52.95138 52.97769 52.98472 52.99271 53.00374 53.00461 53.00886</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04841818e-03 5.70747736e-05 -1.73127431e-01</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3773978,0.7558564,0.6215414,0.9648889,-0.0210101,0.0042887</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10F22O2)]</scalar>
                  <array dataType="xsd:double"
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                         size="3"
                         units="nonsi:debye">0.0010484 0.0000571 -0.1731274</array>
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               </module>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.0706703999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10F22O2)]</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">#pfreq=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="0.17969"
                        y3="1.41925"
                        z3="0.77946"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.19423"
                        y3="-1.4050"
                        z3="0.79775"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.80871"
                        y3="1.08453"
                        z3="-2.70742"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.67452"
                        y3="2.8885"
                        z3="-1.34311"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.21048"
                        y3="1.7588"
                        z3="-1.90192"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.69393"
                        y3="-2.90748"
                        z3="-1.28527"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.17751"
                        y3="-1.78311"
                        z3="-1.8978"/>
                  <atom elementType="F"
                        id="a8"
                        x3="0.85833"
                        y3="-1.12587"
                        z3="-2.67502"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-2.44792"
                        y3="2.39462"
                        z3="0.98775"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-2.11527"
                        y3="0.46348"
                        z3="2.12175"/>
                  <atom elementType="F"
                        id="a11"
                        x3="2.07869"
                        y3="-0.43836"
                        z3="2.16575"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.42938"
                        y3="-2.38162"
                        z3="1.05826"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.76898"
                        y3="0.97431"
                        z3="1.75692"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.50495"
                        y3="1.36388"
                        z3="-0.48024"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.73865"
                        y3="-0.95806"
                        z3="1.84898"/>
                  <atom elementType="F"
                        id="a16"
                        x3="4.50942"
                        y3="-1.3641"
                        z3="-0.38918"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-5.69889"
                        y3="-1.15509"
                        z3="0.43553"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.94107"
                        y3="-1.25342"
                        z3="-0.98739"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-3.64722"
                        y3="-1.73999"
                        z3="1.21234"/>
                  <atom elementType="F"
                        id="a20"
                        x3="3.63259"
                        y3="1.75348"
                        z3="1.26885"/>
                  <atom elementType="F"
                        id="a21"
                        x3="5.69282"
                        y3="1.15877"
                        z3="0.52289"/>
                  <atom elementType="F"
                        id="a22"
                        x3="3.95379"
                        y3="1.25098"
                        z3="-0.92343"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.77614"
                        y3="0.48592"
                        z3="-0.20082"/>
                  <atom elementType="O"
                        id="a24"
                        x3="1.77837"
                        y3="-0.48572"
                        z3="-0.16185"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.3566"
                        y3="0.70974"
                        z3="-0.3306"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.36146"
                        y3="-0.71229"
                        z3="-0.31348"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.14539"
                        y3="1.62113"
                        z3="-1.59824"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.1725"
                        y3="-1.64316"
                        z3="-1.57043"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.53595"
                        y3="0.98989"
                        z3="0.88091"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.51982"
                        y3="-0.97807"
                        z3="0.93794"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.03605"
                        y3="0.60432"
                        z3="0.61116"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.02432"
                        y3="-0.5959"
                        z3="0.68904"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.32892"
                        y3="-0.91206"
                        z3="0.30996"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.32406"
                        y3="0.91778"
                        z3="0.38114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 F 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.0706703999998</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/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/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-17179.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=000102830-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102830</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 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 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000058 0.000021 0.022373 0.005652</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">-6.880271e-07</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">4899.9441490431</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">137</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">137</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="0.179686"
                                 y3="1.419252"
                                 z3="0.77946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.194225"
                                 y3="-1.404996"
                                 z3="0.79775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.80871"
                                 y3="1.08453"
                                 z3="-2.707415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.674515"
                                 y3="2.888501"
                                 z3="-1.343106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.210482"
                                 y3="1.758804"
                                 z3="-1.901915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.693932"
                                 y3="-2.907478"
                                 z3="-1.285268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.177512"
                                 y3="-1.783111"
                                 z3="-1.897803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="0.858327"
                                 y3="-1.125872"
                                 z3="-2.675019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-2.44792"
                                 y3="2.394623"
                                 z3="0.987745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.11527"
                                 y3="0.463482"
                                 z3="2.121745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="2.07869"
                                 y3="-0.438355"
                                 z3="2.165749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.429382"
                                 y3="-2.381624"
                                 z3="1.058258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.768978"
                                 y3="0.974312"
                                 z3="1.756919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.504947"
                                 y3="1.363877"
                                 z3="-0.480238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.738649"
                                 y3="-0.958059"
                                 z3="1.848975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="4.509419"
                                 y3="-1.364104"
                                 z3="-0.389176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.69889"
                                 y3="-1.15509"
                                 z3="0.435533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.941073"
                                 y3="-1.25342"
                                 z3="-0.987393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-3.647216"
                                 y3="-1.739986"
                                 z3="1.21234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="3.632593"
                                 y3="1.753477"
                                 z3="1.268853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.692819"
                                 y3="1.158773"
                                 z3="0.522885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="3.953791"
                                 y3="1.250975"
                                 z3="-0.923428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.776137"
                                 y3="0.485924"
                                 z3="-0.200819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.778374"
                                 y3="-0.485715"
                                 z3="-0.161845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.356597"
                                 y3="0.709741"
                                 z3="-0.330595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.361456"
                                 y3="-0.712291"
                                 z3="-0.313475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.145385"
                                 y3="1.621125"
                                 z3="-1.598241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.172496"
                                 y3="-1.643156"
                                 z3="-1.570434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.535954"
                                 y3="0.989894"
                                 z3="0.880912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.51982"
                                 y3="-0.978071"
                                 z3="0.937935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.036047"
                                 y3="0.604317"
                                 z3="0.611162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.024316"
                                 y3="-0.595904"
                                 z3="0.689044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.32892"
                                 y3="-0.912056"
                                 z3="0.309962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.324063"
                                 y3="0.917783"
                                 z3="0.381143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 F 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.0706703999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.848951 0.000000 3.639679 4.342984 0.000000 2.719125 4.821624 2.265758 0.000000 2.892682 4.389877 2.276096 2.267531 0.000000 4.821633 2.717580 4.496283 5.955616 4.735110 0.000000 4.389174 2.894103 3.002474 4.731242 4.271732 2.267532 0.000000 4.344150 3.639492 2.768743 4.498754 3.007168 2.265514 2.276108 0.000000 2.810524 4.421803 4.249419 2.970143 4.705136 6.568873 5.233907 6.061435 0.000000 2.825252 2.989078 5.041189 4.467850 5.378506 5.555423 4.699291 5.863213 2.264049 0.000000 2.996451 2.823466 5.865491 5.564187 4.703954 4.463591 5.378074 5.039345 5.468424 4.290052 0.000000 4.425553 2.811580 6.056381 6.570764 5.233688 2.963178 4.701723 4.240576 6.826828 5.466214 2.264026 0.000000 5.063860 5.244948 5.968764 5.480776 7.053824 7.359795 5.818849 7.464543 2.827759 2.726942 7.003808 7.972880 0.000000 4.851360 5.280363 4.324410 4.212034 5.902818 6.776495 4.794252 6.307188 2.729244 3.645762 7.320762 8.029985 2.286120 0.000000 5.251630 5.063405 7.463649 7.368022 5.822240 5.475714 7.051242 5.962515 7.976777 7.005097 2.728703 2.825683 9.702448 9.811253 0.000000 5.278197 4.851261 6.297026 6.772577 4.787893 4.212235 5.898534 4.314198 8.026737 7.316509 3.645970 2.730745 9.806251 9.418544 2.286206 0.000000 6.426755 5.522227 6.229597 6.690182 7.854544 6.848372 5.126571 7.257650 4.845019 4.278483 7.999882 8.243845 2.673041 2.934166 10.534650 10.243701 0.000000 5.219732 4.153141 4.270385 5.287007 6.037248 4.930305 2.957480 5.089066 4.408956 3.993501 6.844281 6.785295 3.630353 2.724959 9.136181 8.472363 2.263693 0.000000 4.981300 3.493888 5.603524 6.065488 6.748136 5.142631 3.971686 5.982359 4.310887 2.833575 5.948885 6.112322 2.987027 3.637924 8.446268 8.320867 2.270440 2.271987 0.000000 3.503395 4.984218 5.998614 5.163505 3.990040 6.073200 6.758127 5.616167 6.120680 5.952264 2.832519 4.311743 8.451728 8.332507 2.985352 3.638296 9.809728 8.455323 8.074843 0.000000 5.525243 6.426955 7.260181 6.856881 5.131378 6.692734 7.855944 6.230450 8.247124 8.000377 4.279223 4.844694 10.535941 10.249037 2.673936 2.932098 11.624656 10.045471 9.803795 2.270390 0.000000 4.143913 5.217535 5.088392 4.927356 2.956530 5.296257 6.040311 4.277776 6.778084 6.835695 3.989092 4.409839 9.129485 8.471093 3.630710 2.726314 10.040427 8.282811 8.442906 2.271953 2.263745 0.000000 2.378506 2.659918 2.752684 2.879369 3.665221 4.335026 2.895967 3.957266 2.346723 2.347300 4.616777 5.243519 3.609482 2.880153 6.980629 6.554868 4.299519 2.886341 3.233053 5.746389 7.534041 5.825765 0.000000 2.659090 2.378455 3.954567 4.335594 2.896241 2.881498 3.665249 2.751787 5.242086 4.612616 2.347366 2.346686 6.977188 6.557628 3.609672 2.877821 7.530896 5.829492 5.735731 3.240217 4.300706 2.885921 3.685125 0.000000 1.422402 2.402424 2.448295 2.423478 2.454652 3.885780 3.056854 3.215873 2.991735 3.027796 3.671577 4.387155 4.888437 4.202273 5.787367 5.289837 5.710047 4.139306 4.382920 4.422811 6.125805 4.384499 1.442924 2.452691 0.000000 2.402295 1.422478 3.213845 3.885753 3.057826 2.423586 2.454623 2.448432 4.386192 3.667003 3.028281 2.990759 5.783815 5.293407 4.888395 4.199546 6.122489 4.388478 4.410637 4.391368 5.711726 4.139001 2.453103 1.442909 1.593132 0.000000 2.408295 3.860125 1.399357 1.396895 1.396262 4.616346 3.569852 3.116550 3.547857 4.365648 4.832762 5.450542 5.749181 4.507980 6.510705 5.660444 6.533378 4.800353 5.608855 4.744561 6.228770 4.170807 2.429161 3.194191 1.575486 2.711520 0.000000 3.860103 2.408215 3.113802 4.615736 3.572202 1.397042 1.396166 1.399305 5.451103 4.827420 4.363964 3.542441 6.506964 5.666502 5.745561 4.503570 6.223768 4.172922 4.726881 5.618802 6.535041 4.805497 3.194683 2.429534 2.711690 1.575488 3.279840 0.000000 2.751244 3.350539 3.983518 3.466399 4.729813 5.505816 4.154056 5.351846 1.411534 1.412003 4.998564 6.004427 2.398755 2.422710 7.592860 7.536028 3.847529 3.239966 2.965972 6.227723 8.238289 6.740964 1.414726 4.677413 2.509150 3.566368 3.501353 4.503082 0.000000 3.353878 2.750992 5.349954 5.509746 4.155671 3.463973 4.728611 3.979427 6.004664 4.996353 1.411884 1.411601 7.590067 7.539449 2.398666 2.422550 8.235954 6.747284 6.219980 2.968017 3.847894 3.238764 4.679240 1.414805 3.568144 2.509024 4.504589 3.499169 5.425586 0.000000 4.297074 4.339556 4.653951 4.509607 5.930806 6.188849 4.490650 6.143894 2.422634 2.447668 6.394835 7.135651 1.409554 1.409948 8.998249 8.826117 2.427222 2.452669 2.451196 7.782105 9.745052 8.161534 2.404272 5.966004 3.799523 4.682568 4.588312 5.246173 1.572168 6.752046 0.000000 4.341683 4.296805 6.141493 6.192715 4.491701 4.509184 5.929608 4.649868 7.135987 6.392922 2.447640 2.422587 8.995997 8.829286 1.409563 1.409970 9.742571 8.166406 7.774006 2.451370 2.427015 2.452754 5.967199 2.404248 4.683671 3.799360 5.247218 4.586774 6.751941 1.572103 8.149604 0.000000 5.097348 4.192449 5.048049 5.525536 6.535355 5.635203 3.945166 5.988603 3.864153 3.174100 6.687735 6.956596 2.417792 2.415631 9.197363 8.877465 1.397015 1.396454 1.401597 8.450457 10.235669 8.648888 2.954987 6.140310 4.338190 4.735843 5.249782 4.932864 2.675467 6.877787 1.573494 8.367808 0.000000 4.193565 5.097430 5.992692 5.642920 3.951463 5.530588 6.538788 5.052522 6.957642 6.685888 3.172638 3.864504 9.196703 8.882139 2.417684 2.415524 10.235201 8.654449 8.443691 1.401622 1.397018 1.396433 6.143095 2.957224 4.739033 4.340725 4.938483 5.253815 6.878576 2.675738 8.369146 1.573499 8.844631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10F22O2</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="0.163501"
                                 y3="-1.418166"
                                 z3="-0.783655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.163578"
                                 y3="1.411938"
                                 z3="-0.790958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.851739"
                                 y3="-1.084439"
                                 z3="2.695595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.734597"
                                 y3="-2.883593"
                                 z3="1.323377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.163484"
                                 y3="-1.788023"
                                 z3="1.905369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.729766"
                                 y3="2.889168"
                                 z3="1.307844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.165609"
                                 y3="1.792892"
                                 z3="1.897283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="0.851767"
                                 y3="1.098213"
                                 z3="2.689926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-2.47778"
                                 y3="-2.348885"
                                 z3="-1.021222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.102746"
                                 y3="-0.41791"
                                 z3="-2.142205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="2.105749"
                                 y3="0.414623"
                                 z3="-2.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.478102"
                                 y3="2.346306"
                                 z3="-1.022188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.76781"
                                 y3="-0.886569"
                                 z3="-1.804559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.531134"
                                 y3="-1.291542"
                                 z3="0.432923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.770848"
                                 y3="0.88867"
                                 z3="-1.79878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="4.527468"
                                 y3="1.287344"
                                 z3="0.439202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.674757"
                                 y3="1.251346"
                                 z3="-0.480958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.928915"
                                 y3="1.313519"
                                 z3="0.958651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-3.606552"
                                 y3="1.806064"
                                 z3="-1.235752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="3.614841"
                                 y3="-1.80704"
                                 z3="-1.24279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.677546"
                                 y3="-1.250211"
                                 z3="-0.474765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="3.923811"
                                 y3="-1.320803"
                                 z3="0.95491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.785722"
                                 y3="-0.457481"
                                 z3="0.183251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.784544"
                                 y3="0.455398"
                                 z3="0.182129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.371341"
                                 y3="-0.705395"
                                 z3="0.325006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.370204"
                                 y3="0.70463"
                                 z3="0.321802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.187034"
                                 y3="-1.626426"
                                 z3="1.589874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.184903"
                                 y3="1.632247"
                                 z3="1.581704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.543621"
                                 y3="-0.943439"
                                 z3="-0.908025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.544245"
                                 y3="0.940869"
                                 z3="-0.908213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.039601"
                                 y3="-0.534439"
                                 z3="-0.650194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.039842"
                                 y3="0.532633"
                                 z3="-0.647374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.310215"
                                 y3="0.985059"
                                 z3="-0.343965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.311689"
                                 y3="-0.987315"
                                 z3="-0.344459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 F 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.0706703999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2199887 0.0766240 0.0742963</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= 20910 NPrTT= 114240 LenC2= 15602 LenP2D= 47413.</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= 340 RedAO= T EigKep= 2.08D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 319 319 320 321 321 MxSgAt= 34 MxSgA2= 34.</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">-2724.71671670632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2724.41882949486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.297887211455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.39286096959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.974031474721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.41774653783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024885568245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43379731744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016050779607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43436437446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567057023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43441925474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054880275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43442581151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006556778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456125599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135444471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456265644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001400456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456248017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456303131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456304021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456304053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.43456304078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</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">-2725.43456304</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">2.714678462329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.626420300580e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.924145831386e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370042 IEndB=      370042 NGot=   402653184 MDV=   402415723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415723 LenY=   402299682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652500 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 1.24D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 6.14D+01 9.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 3.39D-01 6.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 1.17D-03 2.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 4.02D-07 5.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 1.25D-10 8.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 2.76D-14 1.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 105 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 129.05 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">149.573 3.091 117.332 0.003 -0.003 120.255</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.557 6.342 195.514 -0.017 -0.036 227.217</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">PT7064.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T15:01:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-24.37315 -24.37311 -24.36767 -24.36766 -24.36737 -24.36733 -24.36579 -24.36568 -24.36105 -24.36102 -24.35977 -24.35974 -24.35950 -24.35950 -24.35926 -24.35926 -24.35898 -24.35897 -24.35798 -24.35793 -24.35766 -24.35765 -18.91663 -18.91660 -10.22533 -10.22529 -10.21764 -10.21764 -10.21384 -10.21384 -10.17911 -10.17905 -10.17282 -10.17282 -1.26369 -1.25994 -1.25611 -1.25610 -1.23901 -1.23691 -1.22066 -1.21546 -1.21139 -1.20342 -1.18221 -1.18167 -1.18073 -1.17842 -1.17704 -1.17699 -1.17288 -1.17286 -1.16890 -1.16890 -1.16435 -1.16431 -1.09256 -1.09092 -0.85902 -0.82192 -0.79180 -0.76926 -0.72663 -0.72224 -0.69570 -0.67147 -0.64751 -0.63908 -0.62534 -0.62265 -0.61486 -0.60760 -0.60386 -0.59549 -0.59344 -0.59121 -0.58399 -0.58108 -0.58016 -0.57714 -0.57459 -0.56713 -0.56532 -0.56393 -0.55888 -0.55676 -0.55152 -0.54219 -0.53956 -0.48874 -0.48241 -0.45703 -0.45688 -0.45603 -0.45413 -0.45197 -0.44964 -0.44709 -0.44676 -0.44481 -0.44339 -0.44294 -0.44221 -0.43944 -0.43857 -0.43428 -0.43186 -0.43124 -0.42764 -0.42635 -0.42514 -0.42323 -0.42270 -0.42258 -0.42129 -0.41677 -0.41650 -0.41383 -0.41159 -0.40981 -0.40767 -0.40373 -0.40351 -0.40267 -0.40214 -0.40178 -0.40114 -0.39990 -0.39917 -0.39873 -0.39867 -0.39503 -0.39436 -0.37946 -0.36902 -0.36861 -0.35420</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.11374 -0.11092 -0.08438 -0.08181 -0.07877 -0.07091 -0.05327 -0.03786 -0.01958 -0.01460 -0.01358 -0.01323 -0.00859 -0.00576 0.00076 0.00284 0.00661 0.01967 0.03175 0.03252 0.04001 0.04141 0.05848 0.06769 0.08118 0.09390 0.09636 0.10062 0.12007 0.12048 0.12523 0.14565 0.14921 0.18097 0.19175 0.19687 0.20453 0.20743 0.21665 0.23383 0.23859 0.23870 0.24312 0.24678 0.25149 0.26429 0.27996 0.28760 0.28839 0.30604 0.32514 0.32545 0.34691 0.36008 0.36542 0.37808 0.38128 0.38424 0.39393 0.41201 0.41666 0.43614 0.46053 0.48910 0.52609 0.55175 0.55838 0.58221 0.61072 0.61716 0.65517 0.66008 0.67047 0.67080 0.67984 0.68587 0.69959 0.70469 0.71003 0.71202 0.72792 0.73614 0.73645 0.74565 0.75605 0.75852 0.77280 0.77340 0.79341 0.79501 0.79957 0.81145 0.82415 0.82816 0.83316 0.83732 0.86869 0.87502 0.88293 0.89174 0.89840 0.89938 0.91799 0.92595 0.93292 0.93919 0.94140 0.95641 0.96027 0.96715 0.96978 0.98007 0.99273 0.99393 1.00281 1.00625 1.01254 1.01651 1.01941 1.03479 1.04421 1.04901 1.05056 1.06224 1.06774 1.07833 1.08792 1.09323 1.10139 1.11172 1.11397 1.11971 1.13162 1.15085 1.15369 1.15903 1.16343 1.17746 1.18956 1.21350 1.22257 1.22893 1.24907 1.28611 1.32788 1.65314 1.71217 1.78403 1.79467 1.79831 1.80476 1.81840 1.82761 1.86658 1.87518 1.89726 1.90101 1.91605 1.93078 1.95513 1.96901 2.01028 2.02230 2.08906 2.08947 2.11848 2.15168 2.16062 2.20258 22.10910 22.14641 22.17154 22.27342 22.27906 22.28633 22.36662 22.37433 22.38160 22.43326 41.47272 41.50001 52.85500 52.86078 52.86100 52.87139 52.87653 52.87724 52.89163 52.89769 52.90962 52.91014 52.92021 52.92430 52.92881 52.93739 52.94556 52.95138 52.97769 52.98472 52.99271 53.00374 53.00461 53.00886</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.105277 -0.105353 -0.122560 -0.108883 -0.111413 -0.108972 -0.111441 -0.122521 -0.118655 -0.113450 -0.113323 -0.118695 -0.122568 -0.121173 -0.122553 -0.121165 -0.121119 -0.123360 -0.129560 -0.129509 -0.121120 -0.123303 -0.269848 -0.269745 0.230490 0.230934 0.376437 0.376544 0.361666 0.361594 0.204034 0.203996 0.394983 0.394886</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.105277 -0.105353 -0.122560 -0.108883 -0.111413 -0.108972 -0.111441 -0.122521 -0.118655 -0.113450 -0.113323 -0.118695 -0.122568 -0.121173 -0.122553 -0.121165 -0.121119 -0.123360 -0.129560 -0.129509 -0.121120 -0.123303 -0.269848 -0.269745 0.230490 0.230934 0.376437 0.376544 0.361666 0.361594 0.204034 0.203996 0.394983 0.394886</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">-5.65162085e-04 -9.26716239e-04 1.73143118e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49572871e+02 3.09136815e+00 1.17331543e+02 2.57430163e-03 -3.08368064e-03 1.20254859e+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">-6.5348 -1.4947 -0.0009 0.0002 0.0007 3.7306 16.1283 19.0824 19.2259</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">16.1270 18.6838 19.1915 22.2767 32.5783 40.8677 50.6527 53.4953 59.9247 68.8427 70.5822 72.7563 76.6643 112.8439 113.2226 147.3841 154.8065 162.6885 187.1163 189.6719 195.3302 206.8371 207.7790 210.4554 221.8454 238.2982 246.2110 252.2257 263.6853 272.4545 277.0286 279.7793 287.7663 293.9332 296.5590 300.0657 313.5811 315.2882 333.4062 334.6999 380.5780 385.3174 398.7518 400.4239 449.0876 460.2653 460.6920 465.5444 476.8396 482.0300 493.2818 494.8274 514.2895 515.0722 537.5584 549.9927 572.2264 572.6317 614.1038 624.7513 638.7223 652.6604 663.5525 682.5981 700.1358 727.6232 858.8590 893.1224 897.6721 940.9546 982.8532 984.9415 995.0755 1000.0908 1000.4189 1028.4911 1030.5102 1039.2113 1039.8561 1049.3021 1051.7088 1060.8374 1066.0463 1073.6758 1073.7728 1083.7540 1086.6542 1097.6273 1103.5143 1124.4566 1181.4998 1185.8122 1193.6096 1193.6771 1212.2107 1213.0382</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">17.8831 18.1946 18.0862 18.0584 18.2709 18.7040 18.5072 18.1441 18.1328 17.9167 18.3699 18.5815 18.2890 18.1970 17.8773 17.6574 17.8659 17.7904 17.7589 17.7976 18.2497 18.5688 18.3740 18.1667 18.6234 18.1067 18.1350 18.2625 18.4718 18.4219 18.4081 18.5634 18.6659 18.6799 18.4663 18.4579 18.4044 18.4771 18.3633 18.3401 17.7675 17.5313 17.7978 17.7296 17.4587 17.8099 17.7229 17.4960 17.1264 17.4416 17.5110 17.5097 17.5552 17.6147 17.1441 17.6116 17.2738 17.3470 16.1736 16.4995 16.5784 17.1367 17.1930 17.2760 16.9317 16.1426 13.8808 13.7769 13.9393 13.7716 13.0856 13.1831 12.8056 13.1160 13.1003 12.9193 13.4184 13.4500 13.2773 12.9182 12.9969 13.1365 12.9254 13.2912 13.3399 13.0879 13.0158 13.1889 12.8279 12.5952 12.4317 12.6293 12.4697 12.4738 12.2092 12.1865</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0027 0.0037 0.0039 0.0053 0.0114 0.0184 0.0280 0.0306 0.0384 0.0500 0.0539 0.0580 0.0633 0.1365 0.1350 0.2260 0.2523 0.2774 0.3663 0.3772 0.4102 0.4680 0.4674 0.4741 0.5400 0.6058 0.6477 0.6845 0.7567 0.8057 0.8324 0.8561 0.9107 0.9509 0.9569 0.9792 1.0663 1.0822 1.2027 1.2105 1.5162 1.5336 1.6673 1.6749 2.0746 2.2229 2.2162 2.2341 2.2944 2.3877 2.5104 2.5260 2.7357 2.7534 2.9189 3.1388 3.3325 3.3514 3.5937 3.7943 3.9849 4.3008 4.4602 4.7427 4.8901 5.0354 6.0327 6.4748 6.6180 7.1841 7.4477 7.5351 7.4707 7.7291 7.7250 8.0518 8.3957 8.5581 8.4588 8.3802 8.4700 8.7102 8.6546 9.0274 9.0621 9.0569 9.0553 9.3620 9.2037 9.3830 10.2246 10.4631 10.4672 10.4718 10.5704 10.5652</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0007 0.0004 0.0114 0.0114 0.0172 0.0158 0.0740 0.0025 0.0149 0.1551 0.0642 0.0520 0.2267 0.3639 1.9169 0.4477 0.4058 0.0790 0.0643 3.5868 2.1827 4.1897 1.3280 1.5054 0.6790 7.5587 1.4574 0.2673 0.9558 0.0043 0.7781 2.9559 0.8015 1.8307 0.0109 0.2590 0.0258 0.4643 0.2594 0.4809 5.6758 2.2034 3.7949 13.1634 38.9925 0.0066 10.2267 1.6826 8.3696 0.0006 0.1223 0.3524 3.7515 0.0907 1.7967 1.4969 23.3606 4.9356 82.1490 19.5256 28.6395 5.2810 31.9601 0.7232 20.1176 3.3584 104.2709 287.7803 20.0135 32.3283 70.4809 67.2677 83.7029 100.5653 3.3182 18.5486 62.9353 348.4837 1.3881 97.3497 57.7861 99.7829 96.9619 374.6317 572.4429 380.1404 472.8828 279.5930 441.1673 326.0799 105.3630 5.5778 15.0684 10.6664 4.8060 145.3230</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6</array>
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               <property>
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                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.0706703999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,27,28,29,30,13,14,15,16,1,2,17,18,19,20,21,22,3,4,5,6,7,8,9,10,11,12,23,24/E:(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)/rA:34FFFFFFFFFFFFFFFFFFFFFFOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;;;s1s23;s2s24s25;s3s4s5s25;s6s7s8s26;s9s10s23;s11s12s24;s13s14s29;s15s16s30;s17s18s19s31;s20s21s22s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
