<?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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005743</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="1.3287" y3="0.0906" z3="1.2721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9785"
                        y3="-0.2132"
                        z3="1.8253"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2867"
                        y3="2.1297"
                        z3="-1.4984"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.2894"
                        y3="-0.0598"
                        z3="-0.4983"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.6113"
                        y3="2.3761"
                        z3="0.7520"/>
                  <atom elementType="O" id="a6" x3="6.1923" y3="0.1011" z3="1.6437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8120"
                        y3="0.1572"
                        z3="-0.2983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9003"
                        y3="-1.0629"
                        z3="-0.0426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4920"
                        y3="-0.9308"
                        z3="-0.6794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2088"
                        y3="0.3314"
                        z3="-0.0879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1045"
                        y3="-0.3416"
                        z3="0.4132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7741"
                        y3="-2.2571"
                        z3="-0.4254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1240"
                        y3="1.3861"
                        z3="0.3311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2127"
                        y3="-1.8333"
                        z3="-0.0259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3184"
                        y3="1.6068"
                        z3="-0.1796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6876"
                        y3="0.4785"
                        z3="-0.6239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3175"
                        y3="-2.2069"
                        z3="-0.4311"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0976"
                        y3="0.4061"
                        z3="-1.8055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7470"
                        y3="-2.0792"
                        z3="-0.9439"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.4041"
                        y3="-0.8523"
                        z3="-0.3654"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3286"
                        y3="0.4565"
                        z3="0.0704"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.8061"
                        y3="-2.7767"
                        z3="1.0164"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.7827"
                        y3="0.7849"
                        z3="-2.1363"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.3910"
                        y3="1.6276"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.5244"
                        y3="-0.9671"
                        z3="0.3650"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.3073"
                        y3="1.9185"
                        z3="0.4626"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.5058"
                        y3="1.5196"
                        z3="0.8138"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.1592"
                        y3="0.2102"
                        z3="0.9919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.7347"
                        y3="-1.1522"
                        z3="1.0436"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.3866"
                        y3="-0.8187"
                        z3="-1.7630"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7242"
                        y3="-2.4488"
                        z3="-1.5038"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4493"
                        y3="-3.1705"
                        z3="0.0841"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.0443"
                        y3="1.2796"
                        z3="1.4179"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.6989"
                        y3="2.2947"
                        z3="0.1301"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.8274"
                        y3="-1.9286"
                        z3="-0.9304"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7437"
                        y3="2.3829"
                        z3="0.4689"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.8441"
                        y3="-3.0626"
                        z3="-0.9268"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3362"
                        y3="-2.4364"
                        z3="0.6427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.7185"
                        y3="-0.3763"
                        z3="-2.2530"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.6252"
                        y3="1.3540"
                        z3="-1.9544"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.1906"
                        y3="0.4524"
                        z3="-2.4112"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.7515"
                        y3="-2.0220"
                        z3="-2.0385"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2994"
                        y3="-2.9903"
                        z3="-0.6836"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.8104"
                        y3="-2.4518"
                        z3="1.3061"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.8839"
                        y3="-3.7925"
                        z3="0.6143"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.1866"
                        y3="-2.8228"
                        z3="1.9181"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.1156"
                        y3="0.1591"
                        z3="-2.7363"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.5519"
                        y3="1.8288"
                        z3="-2.3713"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.8015"
                        y3="0.6132"
                        z3="-2.5090"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.7533"
                        y3="0.6895"
                        z3="2.0873"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.9684"
                        y3="2.6233"
                        z3="-0.0305"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.8491"
                        y3="2.9226"
                        z3="-1.5149"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.9990"
                        y3="-1.9274"
                        z3="0.5365"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.9317"
                        y3="2.5007"
                        z3="-0.3823"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.6982"
                        y3="2.1369"
                        z3="1.3368"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.9607"
                        y3="2.3856"
                        z3="1.2804"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.9150"
                        y3="1.9091"
                        z3="1.5491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 29 F 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.23080319999974</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/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/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-28805.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=000005743.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005743</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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="60">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">10 11 50 15 52 21 26 57 28 8 11 13 18 9 12 29 10 17 30 15 16 14 21 14 31 32 15 33 34 22 35 36 20 23 24 19 37 38 39 40 41 20 42 43 25 26 44 45 46 47 48 49 27 51 28 53 54 55 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3863 1.4235 0.9666 1.419 0.9722 1.2301 1.4119 0.9725 1.2264 1.5444 1.5574 1.5426 1.5541 1.5367 1.5285 1.1024 1.5674 1.54 1.0945 1.5582 1.5798 1.5587 1.501 1.552 1.0964 1.0952 1.546 1.0949 1.0938 1.5259 1.0978 1.0972 1.5334 1.5461 1.5222 1.5241 1.0964 1.0982 1.0945 1.095 1.0916 1.5072 1.0961 1.0968 1.3423 1.5138 1.0946 1.0953 1.095 1.0939 1.0946 1.0983 1.3365 1.0878 1.4772 1.0848 1.0927 1.0876 1.4742 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 15 26 8 8 8 11 11 13 7 7 7 9 9 12 8 8 8 10 10 17 1 1 1 9 9 15 2 2 2 7 7 14 8 8 8 14 14 31 7 7 7 15 15 33 11 11 11 12 12 22 3 3 3 10 10 13 10 10 10 20 20 23 9 9 9 19 19 37 7 7 7 39 39 40 17 17 17 20 20 42 16 16 19 4 4 11 14 14 14 44 44 45 16 16 16 47 47 48 16 16 27 20 20 28 5 5 5 21 21 54 24 24 28 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">50 52 57 11 13 18 13 18 18 9 12 29 12 29 29 10 17 30 17 30 30 9 15 16 15 16 16 7 14 21 14 21 21 14 31 32 31 32 32 15 33 34 33 34 34 12 22 35 22 35 35 10 13 36 13 36 36 20 23 24 23 24 24 19 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 19 25 25 11 26 26 44 45 46 45 46 46 47 48 49 48 49 49 27 51 51 28 53 53 21 54 55 54 55 55 28 56 56 25 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">111.9475 107.6599 107.5052 99.2794 107.3683 113.3023 116.0318 109.9891 110.4918 113.4736 103.7861 108.4097 118.7733 106.2108 105.6263 109.0977 110.3421 109.3798 111.18 109.5837 107.2253 105.6571 104.4378 105.5483 112.0615 112.0254 116.0225 110.5384 111.8332 104.5237 103.6158 113.7145 112.8243 104.6015 110.9107 111.4428 110.0657 112.513 107.3528 113.2695 111.0979 110.6309 105.8944 108.1247 107.5448 105.6338 115.2282 110.7358 111.5589 106.4539 106.9405 111.6588 109.8019 107.2967 113.3824 108.8266 105.5092 107.4208 114.0748 110.1788 107.9491 111.1489 106.0945 112.2783 110.0223 109.8737 108.5581 109.301 106.6381 112.7241 111.0429 113.0927 106.8508 105.9502 106.7481 110.3639 110.135 108.8407 109.8173 111.4398 106.1575 115.9799 123.7765 120.2054 121.293 122.4198 116.2872 110.7365 110.5022 111.6233 107.8957 108.2792 107.666 112.685 112.7082 110.9787 107.4112 106.865 105.7721 125.3367 117.5345 117.1103 121.4289 121.7944 116.7704 110.6772 107.6545 106.7018 108.6079 114.2077 108.7848 120.4906 121.3625 118.1437 121.1088 121.1045 117.786</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="199">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">50 50 50 52 52 52 57 57 57 11 11 11 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 13 13 13 7 7 7 12 12 12 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 15 15 15 2 2 2 7 7 7 21 21 21 2 2 7 7 14 14 8 8 8 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 11 11 11 12 12 12 35 35 35 10 10 23 23 24 24 10 10 10 20 20 20 24 24 24 10 10 20 20 23 23 9 9 9 37 37 37 38 38 38 17 17 42 42 43 43 16 16 19 19 4 4 4 11 11 11 16 16 51 51 20 20 53 53 24 24 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">11 11 11 15 15 15 26 26 26 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">7 14 21 10 13 36 21 54 55 9 12 29 9 12 29 9 12 29 2 14 21 2 14 21 2 14 21 15 33 34 15 33 34 15 33 34 39 40 41 39 40 41 39 40 41 10 17 30 10 17 30 10 17 30 14 31 32 14 31 32 14 31 32 1 15 16 1 15 16 1 15 16 19 37 38 19 37 38 19 37 38 3 13 36 3 13 36 3 13 36 20 23 24 20 23 24 20 23 24 12 22 35 12 22 35 12 22 35 4 26 4 26 4 26 11 22 35 11 22 35 11 22 35 3 10 36 3 10 36 3 10 36 44 45 46 44 45 46 44 45 46 19 25 19 25 19 25 47 48 49 47 48 49 47 48 49 27 51 27 51 27 51 20 42 43 20 42 43 20 42 43 16 25 16 25 16 25 28 53 28 53 5 54 55 5 54 55 28 56 28 56 6 27 6 27 6 25 6 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">54.8733 169.7656 -67.8588 -104.7863 128.5701 14.3789 66.0625 -175.3805 -58.7452 177.7154 47.4076 -64.5537 -61.1509 168.5413 56.5799 61.1313 -69.1765 178.8621 77.3875 -42.5716 -165.4141 -37.2215 -157.1805 79.9769 -163.5375 76.5035 -46.3391 55.1329 -63.9094 176.7165 165.0581 46.0158 -73.3584 -68.8793 172.0785 52.7043 68.1731 -171.9687 -51.9892 -41.9172 77.9411 -162.0795 -171.2996 -51.4414 68.538 59.9485 -177.6302 -59.9063 -177.7165 -55.2952 62.4287 -59.0517 63.3696 -178.9065 -33.8683 84.757 -155.6991 -160.9288 -42.3034 77.2404 80.1035 -161.2712 -41.7273 61.6988 -51.4414 176.1351 -60.2175 -173.3577 54.2188 -178.5724 68.2874 -64.1361 -175.2522 63.7263 -53.3881 -54.0623 -175.0838 67.8018 65.7048 -55.3167 -172.4311 169.7259 -65.6061 51.4717 -76.3806 48.2874 165.3652 54.0223 178.6903 -64.2319 61.6291 -178.7701 -59.5812 -52.8739 66.7269 -174.0843 176.706 -63.6932 55.4957 -96.2748 27.3436 148.8629 22.7977 146.4161 -92.0646 146.2267 -90.1549 31.3644 -121.755 58.2734 117.6053 -62.3663 -0.0296 179.9988 6.5181 -119.3878 124.2936 -112.6789 121.4151 5.0965 127.6435 1.7376 -114.581 74.6067 -51.0589 -170.0613 -163.3969 70.9375 -48.0649 -48.3724 -174.038 66.9596 58.1977 177.6934 -62.5219 178.6266 -61.8777 57.9069 -65.3519 54.1438 173.9284 55.5811 -122.167 -67.8585 114.3934 176.1802 -1.5679 -45.0305 76.7384 -164.8351 74.272 -163.9591 -45.5326 -166.5064 -44.7376 73.689 120.4981 -61.1167 1.54 179.9252 -115.5586 62.8266 53.9222 -67.4941 176.5118 175.782 54.3657 -61.6284 -68.2677 170.316 54.3219 -56.8158 121.0184 64.7888 -117.377 -177.8692 -0.035 0.2578 179.3171 -177.3997 1.6595 30.586 -87.3904 151.015 -149.4427 92.5809 -29.0137 -0.1759 179.1602 -178.5672 0.7689 -179.0486 1.2596 1.847 -177.8448 179.0067 -1.3015 -0.3504 179.3415</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 25651 NPrTT= 129961 LenC2= 22202 LenP2D= 69151.</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= 338 RedAO= T EigKep= 5.22D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 21 out of a maximum of 342</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="165">0.00014 0.00141 0.00229 0.00268 0.00331 0.00422 0.00482 0.00540 0.00683 0.00705 0.00826 0.00890 0.01200 0.01252 0.01410 0.01460 0.01499 0.01634 0.01704 0.01933 0.02101 0.02190 0.02280 0.02492 0.02617 0.02995 0.03468 0.03568 0.03802 0.03978 0.04094 0.04259 0.04306 0.04419 0.04530 0.04696 0.04827 0.04972 0.05043 0.05064 0.05257 0.05301 0.05376 0.05410 0.05511 0.05519 0.05548 0.05630 0.05669 0.05717 0.05922 0.05957 0.06396 0.06506 0.06610 0.06676 0.07098 0.07276 0.07457 0.07670 0.07790 0.08064 0.08334 0.08439 0.08460 0.08626 0.09157 0.09229 0.09862 0.10242 0.11401 0.11894 0.12210 0.12823 0.13237 0.14015 0.15060 0.15075 0.15719 0.15959 0.15979 0.15986 0.15998 0.16000 0.16004 0.16007 0.16015 0.16031 0.16068 0.16105 0.16157 0.16407 0.16592 0.16851 0.17331 0.17863 0.18607 0.19509 0.21092 0.21232 0.22024 0.22776 0.23385 0.23706 0.24744 0.25007 0.25418 0.25973 0.26251 0.26673 0.26752 0.26897 0.27288 0.27433 0.28012 0.28462 0.28635 0.28981 0.29381 0.29447 0.29499 0.29977 0.30560 0.30904 0.32556 0.33526 0.33761 0.33810 0.33876 0.33915 0.33990 0.34039 0.34067 0.34101 0.34139 0.34164 0.34222 0.34229 0.34240 0.34275 0.34288 0.34325 0.34348 0.34364 0.34436 0.34504 0.34680 0.34801 0.34997 0.35057 0.35107 0.35413 0.35532 0.35970 0.40892 0.42785 0.44550 0.48027 0.52943 0.53480 0.53834 0.58020 0.63047 0.87533 1.01003</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.71166218D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147939 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000090 0.00000090</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="376">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="376">2.83815 2.79350 1.87289 2.79534 1.86885 2.38992 2.73153 1.89066 2.41005 2.94926 3.01967 2.92256 2.93120 2.91447 2.92449 2.09569 2.93705 2.93101 2.09351 2.96109 3.00013 2.96955 2.89366 2.96905 2.09221 2.08643 2.93400 2.09682 2.09081 2.91164 2.08962 2.09287 2.90224 2.97335 2.87046 2.93096 2.08893 2.08965 2.08217 2.08506 2.07914 2.86235 2.09663 2.08709 2.58348 2.89487 2.08906 2.08903 2.08306 2.08235 2.07886 2.08564 2.57095 2.07890 2.78992 2.07295 2.10168 2.09559 2.80648 2.07149 1.91732 1.90813 1.86145 1.72186 1.88348 1.97827 2.01932 1.91897 1.93414 1.97512 1.82292 1.85405 2.07338 1.86024 1.86491 1.91652 1.92896 1.90633 1.92863 1.87649 1.90600 1.83966 1.75693 1.81958 2.02203 1.96590 2.02210 1.94309 1.87036 1.89846 1.79522 1.98690 1.96554 1.83399 1.94469 1.94852 1.92901 1.93452 1.87417 1.97254 1.92714 1.95893 1.84342 1.86496 1.89116 1.84240 1.98382 1.84292 1.99220 1.91200 1.88429 1.95541 1.89770 1.91204 1.97882 1.84447 1.87233 1.86441 1.95893 1.93511 1.88169 1.96332 1.86129 1.98103 1.90220 1.89049 1.91086 1.90112 1.87519 1.95661 1.93481 1.93471 1.87194 1.90421 1.85781 1.94423 1.90087 1.91866 1.91703 1.91942 1.86173 2.02058 2.13158 2.13102 2.14534 2.06024 2.07760 1.94746 1.91491 1.93958 1.87976 1.88244 1.89794 1.95307 1.94340 1.89672 1.87396 1.88873 1.90684 2.16945 2.03247 2.07885 2.15100 2.10828 2.02386 1.94317 1.90865 1.93153 1.91266 1.88994 1.87659 2.12169 2.12983 2.03159 2.13440 2.12002 2.02873 0.83044 2.78096 -1.37271 -1.82271 2.25954 0.21840 0.07683 2.19296 -2.02608 3.09062 0.81056 -1.15736 -1.08636 2.91676 0.94885 1.06245 -1.21761 3.09766 1.21819 -0.77956 -2.91148 -0.78447 -2.78222 1.36905 -2.99161 1.29383 -0.83809 0.98758 -1.07286 3.09827 2.89584 0.83540 -1.27665 -1.18790 3.03485 0.92280 1.04529 3.13663 -1.08728 -0.86290 1.22843 -2.99548 -3.11724 -1.02590 1.03337 0.98304 3.11518 -1.07069 3.13002 -1.02102 1.07630 -1.04851 1.08363 -3.10224 -0.53392 1.55560 -2.63213 -2.75469 -0.66517 1.43029 1.42623 -2.76744 -0.67198 1.13000 -0.79498 3.10320 -1.00233 -2.92731 0.97086 -3.08097 1.27724 -1.10777 -3.01670 1.13200 -0.90309 -0.89168 -3.02617 1.22192 1.16897 -0.96552 -3.00061 2.89080 -1.23637 0.80950 -1.41920 0.73682 2.78268 0.94132 3.09734 -1.13998 0.99859 3.05742 -1.14620 -0.98689 1.07194 -3.13168 2.91132 -1.31304 0.76653 -1.57675 0.61971 2.68189 0.47317 2.66963 -1.55137 2.61945 -1.46728 0.59490 -2.73802 0.40124 1.36757 -1.77636 -0.66740 2.47186 0.02668 -2.16461 2.00350 -2.07324 2.01866 -0.09642 2.13413 -0.05716 -2.17223 1.35289 -0.83442 -2.86394 -2.82159 1.27428 -0.75523 -0.81033 -2.99764 1.25603 1.03683 3.11870 -1.06494 -3.13171 -1.04984 1.04970 -1.00136 1.08051 -3.10312 0.98096 -2.15768 -1.12786 2.01669 3.10807 -0.03057 -1.00303 1.09439 -3.08767 1.04553 -3.14024 -1.03911 -3.12538 -1.02796 1.07317 2.12135 -1.09573 0.03489 3.10099 -2.02444 1.04166 0.86251 -1.25457 2.99467 2.99219 0.87511 -1.15884 -1.24512 2.92099 0.88704 -0.93844 2.20020 1.16919 -1.97536 -3.07017 0.06848 0.02196 -3.13055 -3.11650 0.01418 -0.08432 -2.19811 2.04289 3.05949 0.94571 -1.09648 -0.02940 3.09910 -3.09363 0.03487 3.13836 -0.01255 0.00719 3.13947 -3.13503 0.01579 0.01896 -3.11340</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="376">2.83808 2.79344 1.87289 2.79541 1.86878 2.38980 2.73132 1.89040 2.41033 2.94924 3.02038 2.92244 2.93089 2.91449 2.92426 2.09576 2.93704 2.93113 2.09349 2.96105 3.00027 2.96955 2.89340 2.96897 2.09222 2.08646 2.93377 2.09684 2.09082 2.91162 2.08962 2.09285 2.90220 2.97356 2.87032 2.93100 2.08892 2.08963 2.08219 2.08510 2.07915 2.86223 2.09661 2.08706 2.58358 2.89451 2.08905 2.08902 2.08305 2.08234 2.07887 2.08562 2.57100 2.07888 2.78970 2.07292 2.10156 2.09561 2.80636 2.07144 1.91728 1.90801 1.86148 1.72162 1.88350 1.97842 2.01922 1.91837 1.93481 1.97507 1.82291 1.85391 2.07331 1.86041 1.86501 1.91654 1.92909 1.90633 1.92870 1.87649 1.90577 1.83960 1.75683 1.81956 2.02198 1.96621 2.02197 1.94312 1.87084 1.89852 1.79509 1.98640 1.96566 1.83390 1.94466 1.94859 1.92897 1.93467 1.87411 1.97244 1.92684 1.95915 1.84326 1.86519 1.89128 1.84256 1.98358 1.84283 1.99220 1.91207 1.88440 1.95499 1.89808 1.91211 1.97853 1.84459 1.87250 1.86443 1.95898 1.93513 1.88175 1.96343 1.86103 1.98091 1.90221 1.89061 1.91081 1.90114 1.87521 1.95631 1.93483 1.93488 1.87206 1.90436 1.85767 1.94426 1.90076 1.91866 1.91701 1.91945 1.86181 2.02059 2.13153 2.13106 2.14516 2.06031 2.07771 1.94745 1.91487 1.93965 1.87979 1.88241 1.89793 1.95308 1.94309 1.89662 1.87400 1.88882 1.90712 2.16940 2.03240 2.07895 2.15088 2.10829 2.02397 1.94314 1.90868 1.93154 1.91284 1.88972 1.87663 2.12159 2.12994 2.03158 2.13434 2.11986 2.02895 0.83216 2.78280 -1.37041 -1.82725 2.25540 0.21379 0.07722 2.19358 -2.02540 3.09102 0.81108 -1.15688 -1.08617 2.91708 0.94912 1.06361 -1.21632 3.09890 1.21879 -0.77946 -2.91116 -0.78372 -2.78196 1.36952 -2.99118 1.29376 -0.83794 0.98808 -1.07187 3.09916 2.89602 0.83606 -1.27609 -1.18804 3.03519 0.92304 1.04598 3.13726 -1.08671 -0.86167 1.22962 -2.99435 -3.11593 -1.02464 1.03457 0.98271 3.11504 -1.07103 3.12959 -1.02127 1.07584 -1.04873 1.08359 -3.10248 -0.53486 1.55454 -2.63322 -2.75550 -0.66611 1.42931 1.42516 -2.76863 -0.67321 1.12960 -0.79520 3.10288 -1.00296 -2.92776 0.97032 -3.08136 1.27703 -1.10808 -3.01670 1.13214 -0.90305 -0.89153 -3.02587 1.22212 1.16903 -0.96531 -3.00051 2.89174 -1.23549 0.81051 -1.41841 0.73755 2.78355 0.94240 3.09836 -1.13883 0.99924 3.05818 -1.14572 -0.98631 1.07264 -3.13126 2.91177 -1.31247 0.76681 -1.57747 0.61895 2.68107 0.47263 2.66905 -1.55201 2.61828 -1.46849 0.59363 -2.73633 0.40375 1.36953 -1.77358 -0.66500 2.47507 0.02748 -2.16362 2.00431 -2.07232 2.01976 -0.09550 2.13504 -0.05606 -2.17131 1.35156 -0.83527 -2.86488 -2.82345 1.27290 -0.75671 -0.81202 -2.99886 1.25472 1.03664 3.11851 -1.06512 -3.13188 -1.05000 1.04955 -1.00136 1.08051 -3.10313 0.98078 -2.15759 -1.12815 2.01666 3.10800 -0.03038 -1.00371 1.09355 -3.08841 1.04494 -3.14098 -1.03976 -3.12595 -1.02868 1.07254 2.12129 -1.09596 0.03471 3.10064 -2.02460 1.04134 0.86287 -1.25413 2.99508 2.99244 0.87544 -1.15853 -1.24486 2.92133 0.88735 -0.93885 2.19953 1.16865 -1.97616 -3.07060 0.06777 0.02186 -3.13072 -3.11631 0.01430 -0.08468 -2.19860 2.04239 3.05836 0.94443 -1.09776 -0.02932 3.09902 -3.09337 0.03497 3.13809 -0.01257 0.00698 3.13951 -3.13475 0.01583 0.01939 -3.11322</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">0.000248 0.000035 0.008292 0.001479</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">-7.269022e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">10 11 50 15 52 21 26 57 28 8 11 13 18 9 12 29 10 17 30 15 16 14 21 14 31 32 15 33 34 22 35 36 20 23 24 19 37 38 39 40 41 20 42 43 25 26 44 45 46 47 48 49 27 51 28 53 54 55 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.5019 1.4783 0.9911 1.4792 0.989 1.2647 1.4455 1.0005 1.2753 1.5607 1.5979 1.5466 1.5511 1.5423 1.5476 1.109 1.5542 1.551 1.1078 1.5669 1.5876 1.5714 1.5313 1.5712 1.1071 1.1041 1.5526 1.1096 1.1064 1.5408 1.1058 1.1075 1.5358 1.5734 1.519 1.551 1.1054 1.1058 1.1018 1.1034 1.1002 1.5147 1.1095 1.1044 1.3671 1.5319 1.1055 1.1055 1.1023 1.1019 1.1001 1.1037 1.3605 1.1001 1.4764 1.097 1.1122 1.1089 1.4851 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">11 15 26 8 8 8 11 11 13 7 7 7 9 9 12 8 8 8 10 10 17 1 1 1 9 9 15 2 2 2 7 7 14 8 8 8 14 14 31 7 7 7 15 15 33 11 11 11 12 12 22 3 3 3 10 10 13 10 10 10 20 20 23 9 9 9 19 19 37 7 7 7 39 39 40 17 17 17 20 20 42 16 16 19 4 4 11 14 14 14 44 44 45 16 16 16 47 47 48 16 16 27 20 20 28 5 5 5 21 21 54 24 24 28 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">50 52 57 11 13 18 13 18 18 9 12 29 12 29 29 10 17 30 17 30 30 9 15 16 15 16 16 7 14 21 14 21 21 14 31 32 31 32 32 15 33 34 33 34 34 12 22 35 22 35 35 10 13 36 13 36 36 20 23 24 23 24 24 19 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 19 25 25 11 26 26 44 45 46 45 46 46 47 48 49 48 49 49 27 51 51 28 53 53 21 54 55 54 55 55 28 56 56 25 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">109.8545 109.3279 106.6533 98.6552 107.9155 113.3465 115.6985 109.9489 110.818 113.1662 104.4457 106.2294 118.7961 106.5841 106.8514 109.8084 110.5215 109.2249 110.5026 107.5149 109.2057 105.4047 100.6646 104.2543 115.8538 112.6379 115.8576 111.3309 107.1639 108.7737 102.8586 113.8409 112.6172 105.08 111.4226 111.6417 110.524 110.8401 107.3819 113.0183 110.4168 112.2386 105.6203 106.8543 108.3552 105.5618 113.6644 105.5914 114.1449 109.5497 107.9621 112.0368 108.7305 109.5519 113.3781 105.6802 107.2765 106.823 112.2385 110.8738 107.8127 112.4898 106.6441 113.5045 108.9882 108.3168 109.4844 108.9261 107.4406 112.1057 110.8565 110.8508 107.2545 109.1031 106.4446 111.3962 108.9117 109.9313 109.8378 109.9744 106.6695 115.7709 122.1307 122.0982 122.9192 118.0432 119.0375 111.5812 109.7164 111.1297 107.7024 107.8558 108.7441 111.9026 111.3487 108.6738 107.3699 108.2161 109.2537 124.3006 116.4519 119.1093 123.2431 120.7958 115.9584 111.3355 109.3574 110.6683 109.5876 108.2857 107.521 121.5639 122.0304 116.4018 122.2919 121.4681 116.2378</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">50 50 50 52 52 52 57 57 57 11 11 11 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 13 13 13 7 7 7 12 12 12 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 15 15 15 2 2 2 7 7 7 21 21 21 2 2 7 7 14 14 8 8 8 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 11 11 11 12 12 12 35 35 35 10 10 23 23 24 24 10 10 10 20 20 20 24 24 24 10 10 20 20 23 23 9 9 9 37 37 37 38 38 38 17 17 42 42 43 43 16 16 19 19 4 4 4 11 11 11 16 16 51 51 20 20 53 53 24 24 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">11 11 11 15 15 15 26 26 26 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">7 14 21 10 13 36 21 54 55 9 12 29 9 12 29 9 12 29 2 14 21 2 14 21 2 14 21 15 33 34 15 33 34 15 33 34 39 40 41 39 40 41 39 40 41 10 17 30 10 17 30 10 17 30 14 31 32 14 31 32 14 31 32 1 15 16 1 15 16 1 15 16 19 37 38 19 37 38 19 37 38 3 13 36 3 13 36 3 13 36 20 23 24 20 23 24 20 23 24 12 22 35 12 22 35 12 22 35 4 26 4 26 4 26 11 22 35 11 22 35 11 22 35 3 10 36 3 10 36 3 10 36 44 45 46 44 45 46 44 45 46 19 25 19 25 19 25 47 48 49 47 48 49 47 48 49 27 51 27 51 27 51 20 42 43 20 42 43 20 42 43 16 25 16 25 16 25 28 53 28 53 5 54 55 5 54 55 28 56 28 56 6 27 6 27 6 25 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">47.5807 159.337 -78.6506 -104.4335 129.4622 12.5132 4.402 125.6474 -116.0861 177.0794 46.4415 -66.3118 -62.2438 167.1182 54.3649 60.874 -69.7639 177.4827 69.7973 -44.6653 -166.8154 -44.9468 -159.4094 78.4405 -171.4066 74.1308 -48.0193 56.584 -61.4702 177.5179 165.9192 47.865 -73.1469 -68.0616 173.8842 52.8723 59.8909 179.7157 -62.2967 -49.4407 70.3841 -171.6283 -178.6048 -58.7799 59.2077 56.3239 178.4865 -61.3462 179.3372 -58.5002 61.6672 -60.0754 62.0872 -177.7455 -30.5912 89.1293 -150.8098 -157.832 -38.1115 81.9494 81.7168 -158.5627 -38.5018 64.7443 -45.5488 177.8003 -57.4295 -167.7226 55.6264 -176.5265 73.1804 -63.4706 -172.8439 64.8589 -51.7432 -51.0897 -173.3869 70.011 66.9772 -55.32 -171.922 165.6306 -70.8386 46.3808 -81.3141 42.2167 159.4361 53.9336 177.4644 -65.3162 57.215 175.1774 -65.6725 -56.5445 61.4178 -179.4321 166.8063 -75.2314 43.9187 -90.3411 35.5067 153.661 27.1108 152.9587 -88.887 150.0834 -84.0688 34.0855 -156.8768 22.9894 78.3559 -101.7779 -38.2391 141.627 1.5287 -124.0228 114.7922 -118.788 115.6605 -5.5245 122.2766 -3.2748 -124.4598 77.5147 -47.8089 -164.0915 -161.6653 73.0111 -43.2715 -46.4285 -171.752 71.9654 59.4058 178.6882 -61.0165 -179.434 -60.1517 60.1437 -57.3735 61.9089 -177.7958 56.2051 -123.6257 -64.6215 115.5477 178.0795 -1.7514 -57.4694 62.7038 -176.9103 59.9043 -179.9224 -59.5366 -179.0711 -58.8979 61.488 121.5447 -62.7806 1.999 177.6737 -115.9919 59.6828 49.418 -71.8817 171.5817 171.4397 50.1401 -66.3965 -71.3402 167.3602 50.8236 -53.7688 126.0622 66.9895 -113.1796 -175.9075 3.9234 1.2581 -179.3673 -178.5621 0.8125 -4.8313 -125.9422 117.0491 175.296 54.1851 -62.8236 -1.6843 177.5652 -177.2518 1.9977 179.8146 -0.7189 0.4121 179.8786 -179.6241 0.9047 1.0863</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="1.3287" y3="0.0906" z3="1.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.9785"
                                 y3="-0.2132"
                                 z3="1.8253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2867"
                                 y3="2.1297"
                                 z3="-1.4984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.2894"
                                 y3="-0.0598"
                                 z3="-0.4983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.6113"
                                 y3="2.3761"
                                 z3="0.7520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="6.1923" y3="0.1011" z3="1.6437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8120"
                                 y3="0.1572"
                                 z3="-0.2983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9003"
                                 y3="-1.0629"
                                 z3="-0.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4920"
                                 y3="-0.9308"
                                 z3="-0.6794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2088"
                                 y3="0.3314"
                                 z3="-0.0879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1045"
                                 y3="-0.3416"
                                 z3="0.4132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7741"
                                 y3="-2.2571"
                                 z3="-0.4254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1240"
                                 y3="1.3861"
                                 z3="0.3311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2127"
                                 y3="-1.8333"
                                 z3="-0.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3184"
                                 y3="1.6068"
                                 z3="-0.1796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6876"
                                 y3="0.4785"
                                 z3="-0.6239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3175"
                                 y3="-2.2069"
                                 z3="-0.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0976"
                                 y3="0.4061"
                                 z3="-1.8055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7470"
                                 y3="-2.0792"
                                 z3="-0.9439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.4041"
                                 y3="-0.8523"
                                 z3="-0.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3286"
                                 y3="0.4565"
                                 z3="0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.8061"
                                 y3="-2.7767"
                                 z3="1.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.7827"
                                 y3="0.7849"
                                 z3="-2.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.3910"
                                 y3="1.6276"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.5244"
                                 y3="-0.9671"
                                 z3="0.3650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.3073"
                                 y3="1.9185"
                                 z3="0.4626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.5058"
                                 y3="1.5196"
                                 z3="0.8138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.1592"
                                 y3="0.2102"
                                 z3="0.9919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.7347"
                                 y3="-1.1522"
                                 z3="1.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.3866"
                                 y3="-0.8187"
                                 z3="-1.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.7242"
                                 y3="-2.4488"
                                 z3="-1.5038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4493"
                                 y3="-3.1705"
                                 z3="0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.0443"
                                 y3="1.2796"
                                 z3="1.4179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.6989"
                                 y3="2.2947"
                                 z3="0.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.8274"
                                 y3="-1.9286"
                                 z3="-0.9304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.7437"
                                 y3="2.3829"
                                 z3="0.4689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8441"
                                 y3="-3.0626"
                                 z3="-0.9268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.3362"
                                 y3="-2.4364"
                                 z3="0.6427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.7185"
                                 y3="-0.3763"
                                 z3="-2.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.6252"
                                 y3="1.3540"
                                 z3="-1.9544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.1906"
                                 y3="0.4524"
                                 z3="-2.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.7515"
                                 y3="-2.0220"
                                 z3="-2.0385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.2994"
                                 y3="-2.9903"
                                 z3="-0.6836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.8104"
                                 y3="-2.4518"
                                 z3="1.3061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.8839"
                                 y3="-3.7925"
                                 z3="0.6143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.1866"
                                 y3="-2.8228"
                                 z3="1.9181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.1156"
                                 y3="0.1591"
                                 z3="-2.7363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.5519"
                                 y3="1.8288"
                                 z3="-2.3713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.8015"
                                 y3="0.6132"
                                 z3="-2.5090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.7533"
                                 y3="0.6895"
                                 z3="2.0873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.9684"
                                 y3="2.6233"
                                 z3="-0.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.8491"
                                 y3="2.9226"
                                 z3="-1.5149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.9990"
                                 y3="-1.9274"
                                 z3="0.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.9317"
                                 y3="2.5007"
                                 z3="-0.3823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.6982"
                                 y3="2.1369"
                                 z3="1.3368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.9607"
                                 y3="2.3856"
                                 z3="1.2804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.9150"
                                 y3="1.9091"
                                 z3="1.5491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 F 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.23080319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4101466 0.1046816 0.0963316</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.74016 -10.00371 -9.99030 -9.97964 -9.97636 -9.96633 -9.96476 -9.95279 -9.93371 -9.93060 -9.92676 -9.91771 -9.91659 -9.91334 -9.90926 -9.90921 -9.90462 -9.90388 -9.90290 -9.90221 -9.88958 -9.88814 -9.87302 -1.12212 -0.99421 -0.98226 -0.97220 -0.95980 -0.95830 -0.81277 -0.79826 -0.75202 -0.74128 -0.72212 -0.70913 -0.69516 -0.68349 -0.67049 -0.64951 -0.63154 -0.62585 -0.60605 -0.58539 -0.57231 -0.55924 -0.54629 -0.54073 -0.52174 -0.51304 -0.50787 -0.49241 -0.47574 -0.47255 -0.46980 -0.46547 -0.45348 -0.44784 -0.43847 -0.43208 -0.42632 -0.42243 -0.41498 -0.41203 -0.39764 -0.39460 -0.38306 -0.38069 -0.37689 -0.37353 -0.36925 -0.36462 -0.36404 -0.35969 -0.35209 -0.35183 -0.34554 -0.34379 -0.34103 -0.33465 -0.33358 -0.32817 -0.32347 -0.31831 -0.31421 -0.30839 -0.30743 -0.29641 -0.29391 -0.28889 -0.28267 -0.27227 -0.27144 -0.26778 -0.25769 -0.25350 -0.24290 -0.23891 -0.23554 -0.20046 -0.19175</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.09405 -0.08038 -0.04065 -0.00501 0.01374 0.03542 0.04241 0.05554 0.06966 0.07383 0.07831 0.08027 0.08457 0.08993 0.09997 0.10091 0.10538 0.10936 0.11580 0.11737 0.12303 0.12411 0.12767 0.13305 0.13570 0.13727 0.14183 0.14406 0.14619 0.14780 0.15577 0.15805 0.16365 0.16862 0.17199 0.17670 0.17997 0.18462 0.18755 0.19093 0.19351 0.19756 0.19957 0.20485 0.20724 0.21054 0.21192 0.21602 0.22319 0.22846 0.23054 0.23601 0.23974 0.24434 0.24862 0.25497 0.25848 0.26508 0.27056 0.27187 0.28219 0.28599 0.29182 0.29850 0.30306 0.30956 0.31669 0.32284 0.32983 0.33409 0.33509 0.33944 0.34109 0.34494 0.35825 0.36038 0.36297 0.37021 0.37181 0.38435 0.38830 0.39188 0.39613 0.40621 0.41138 0.41709 0.42215 0.42556 0.43245 0.44390 0.45300 0.45541 0.45824 0.46765 0.46983 0.47804 0.47878 0.49166 0.49318 0.49632 0.50655 0.50797 0.51041 0.52521 0.53291 0.53813 0.54166 0.54441 0.55048 0.55901 0.57228 0.57449 0.57895 0.59416 0.60450 0.61259 0.62003 0.62586 0.63387 0.64453 0.65615 0.66022 0.66684 0.68328 0.68724 0.69938 0.70685 0.72162 0.73904 0.75991 0.76225 0.77933 0.78443 0.79023 0.79896 0.81437 0.82787 0.84345 0.86237 0.87318 0.87855 0.88416 0.89135 0.89510 0.91172 0.92100 0.92539 0.93635 0.93994 0.94969 0.96319 0.96601 0.97762 0.98180 0.99169 0.99901 1.01267 1.01945 1.02640 1.03872 1.04832 1.05902 1.06886 1.07009 1.08454 1.10109 1.11614 1.12756 1.12859 1.13424 1.14895 1.15937 1.16064 1.16761 1.17323 1.19625 1.20172 1.20845 1.21690 1.22586 1.23001 1.25110 1.25908 1.27638 1.28335 1.28860 1.30078 1.33074 1.33723 1.36869 1.37475 1.39129 1.42539 1.45871 1.47365 1.50221 1.53657 1.56263 1.64553 1.68808 1.71316 1.74191 1.83022 1.85235 2.12789 22.35178 22.44051 22.50475 22.53864 22.55176 22.57437 22.57859 22.59289 22.60190 22.63212 22.63396 22.66497 22.67332 22.67824 22.69848 22.70380 22.71070 22.73517 22.75742 22.76610 22.77278 22.79089 41.49951 41.53016 41.55082 41.57298 41.58617 53.08292</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0129 1.6189 -2.1810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-232.6180 -152.1242 -168.4267</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3631 -27.0865 5.9936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.2284 32.2654 15.9630 5.3631 -27.0865 5.9936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.9562 11.5358 8.7515 70.0483 -28.7070 -30.8708 -30.2441 13.6823 2.0726 -19.3505</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14396.5952 -2309.2305 -1214.5229 231.5366 -954.1058 145.1909 -28.1140 -25.7323 41.8356 -2314.0378 -2131.7005 -578.2496 92.6562 32.1904 -54.6113</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.465676"
                                 y3="0.074822"
                                 z3="1.321151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.913673"
                                 y3="-0.339945"
                                 z3="1.915739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.367526"
                                 y3="2.256517"
                                 z3="-1.46688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.949341"
                                 y3="0.520662"
                                 z3="-0.946728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.856397"
                                 y3="2.435235"
                                 z3="0.668956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.37061"
                                 y3="0.373371"
                                 z3="1.513914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.741607"
                                 y3="0.213314"
                                 z3="-0.269968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.87125"
                                 y3="-1.05755"
                                 z3="-0.018737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.527547"
                                 y3="-0.971965"
                                 z3="-0.662664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.26626"
                                 y3="0.296103"
                                 z3="-0.150894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.084628"
                                 y3="-0.268999"
                                 z3="0.449114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.795417"
                                 y3="-2.239537"
                                 z3="-0.397951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.025454"
                                 y3="1.417478"
                                 z3="0.384967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.24956"
                                 y3="-1.742869"
                                 z3="-0.070371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.424115"
                                 y3="1.617394"
                                 z3="-0.134046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.739004"
                                 y3="0.42103"
                                 z3="-0.730458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.351776"
                                 y3="-2.246606"
                                 z3="-0.343888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.013963"
                                 y3="0.484599"
                                 z3="-1.772703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.829209"
                                 y3="-2.159981"
                                 z3="-0.807871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.477744"
                                 y3="-0.870306"
                                 z3="-0.349155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.302322"
                                 y3="0.605262"
                                 z3="0.136628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.024524"
                                 y3="-2.656877"
                                 z3="0.898137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.753533"
                                 y3="0.538501"
                                 z3="-2.299427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.427822"
                                 y3="1.664325"
                                 z3="-0.194681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.645025"
                                 y3="-0.857186"
                                 z3="0.362395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.768752"
                                 y3="1.62943"
                                 z3="1.175972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.592317"
                                 y3="1.65274"
                                 z3="0.508699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.282743"
                                 y3="0.382487"
                                 z3="0.848362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.712272"
                                 y3="-1.112607"
                                 z3="1.077417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.418261"
                                 y3="-0.87379"
                                 z3="-1.760717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.70515"
                                 y3="-2.495178"
                                 z3="-1.471393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.551478"
                                 y3="-3.148581"
                                 z3="0.179244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.932216"
                                 y3="1.26365"
                                 z3="1.479879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.56247"
                                 y3="2.36911"
                                 z3="0.211307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.833422"
                                 y3="-1.664575"
                                 z3="-1.006169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.938624"
                                 y3="2.291208"
                                 z3="0.578565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.866033"
                                 y3="-3.117613"
                                 z3="-0.820698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.328231"
                                 y3="-2.411305"
                                 z3="0.749322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.546247"
                                 y3="-0.3509"
                                 z3="-2.255053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.635307"
                                 y3="1.387073"
                                 z3="-1.902648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.074342"
                                 y3="0.672893"
                                 z3="-2.313229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.862879"
                                 y3="-2.225358"
                                 z3="-1.914921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.396383"
                                 y3="-3.025545"
                                 z3="-0.421998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.043461"
                                 y3="-2.273949"
                                 z3="1.091078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.122444"
                                 y3="-3.666996"
                                 z3="0.459816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.505583"
                                 y3="-2.739989"
                                 z3="1.867091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.256093"
                                 y3="-0.319062"
                                 z3="-2.780461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.237723"
                                 y3="1.449411"
                                 z3="-2.63762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.802324"
                                 y3="0.565656"
                                 z3="-2.642061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.484268"
                                 y3="0.490344"
                                 z3="2.245127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.974566"
                                 y3="2.629993"
                                 z3="-0.463524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.969043"
                                 y3="3.041405"
                                 z3="-1.479317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.159893"
                                 y3="-1.79254"
                                 z3="0.614073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.919192"
                                 y3="2.290601"
                                 z3="1.455262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.079752"
                                 y3="1.081886"
                                 z3="2.088779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.077856"
                                 y3="2.576349"
                                 z3="0.844587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.089026"
                                 y3="2.068461"
                                 z3="-0.232348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 F 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.23080319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4039876 0.1007313 0.0932961</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= 316 316 316 317 318 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 25651 NPrTT= 129961 LenC2= 22067 LenP2D= 68510.</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= 338 RedAO= T EigKep= 5.62D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 317 317 318 319 319 MxSgAt= 57 MxSgA2= 57.</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">-1329.33317883170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.54088139532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207702563619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.73342851576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192547120435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.00495699615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.728471519607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.48992570940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.484968713253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.85855431762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368628608220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.93343431882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074880001196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94122991314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007795594318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94231320121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001083288072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94248100509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167803877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94313825894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000657253858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94313722008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001038866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94313933973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002119657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314014153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000801801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314038706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314040340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314040481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314040507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.94314040502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1329.94314041</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.325350693458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.060545626294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.429002987227e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661004406.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      367480 IEndB=      367480 NGot=  2818572288 MDV=  1177046823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177046823 LenY=  1176932138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.08201508e-03 6.36922386e-01 -8.58079424e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280579 -0.007753831 0.059421150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904907 -0.032612291 0.034551080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009031364 0.003478160 -0.030116416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034639253 -0.008229249 -0.015411513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024261368 0.023706746 -0.006857264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059829369 -0.005428095 0.037664286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011858371 0.005505839 -0.007070950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007347813 -0.001330061 -0.003130539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095701 -0.002886083 0.003231534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010917855 -0.001585961 -0.050859550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003604058 -0.000134258 -0.023894257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006652570 -0.001268229 -0.003359445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109074 -0.004996808 -0.004501477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007475043 -0.011083796 0.003298874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003115168 -0.004059868 0.019817836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011157228 0.004774952 0.005063101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004622346 0.000622888 0.000198868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001073985 -0.004915642 0.001365955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004948008 0.000981412 -0.000058922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017984632 -0.007507915 -0.010079364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020912300 0.000451093 -0.002457752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038111 0.002574342 0.004731502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584622 0.000590952 -0.011157607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019700613 0.000389183 -0.008215111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009427681 0.014159186 0.007979649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998118 0.002099531 0.000597089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007705139 -0.005973989 0.002971517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038766511 -0.001423080 -0.023526495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935934 0.004018405 0.005301368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614628 0.004174497 -0.007673842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381599 -0.002225264 -0.007091115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299547 -0.005209582 0.002787977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834858 -0.003195284 0.008298950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818410 0.008891486 -0.002394529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007012775 0.008765930 -0.000034493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006591780 0.000023082 0.011137922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005219871 -0.003303567 -0.002741342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082011 0.000162769 0.005777772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005446399 -0.005710232 0.000420964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002079122 0.006058498 -0.000738403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006358246 0.003347360 -0.000085968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043312 0.000657753 -0.008992932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005845558 -0.002214186 0.001843277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119540 0.000819235 0.003116142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000613519 -0.005480768 -0.003733290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002734001 0.001254640 0.005154197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004888450 -0.002459237 -0.002427258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968656 0.003533858 0.000172053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005466099 -0.002497628 0.002473386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006061886 0.017300674 0.004522204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822975 0.006642167 -0.003899318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006666935 0.011437564 -0.007278965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004324915 -0.005796285 0.000960423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491009 0.004947630 -0.005938426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017937914 -0.000247604 0.006113691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005994432 0.004630873 0.004149561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011884680 -0.006471915 0.010604215</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059829369</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012344863</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">-1329.99022856952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99040371248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175142967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99039738743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006325055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99040605747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008670045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095037816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000544320691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99094892262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001455546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095119426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002271641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095212560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000931341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095270938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000583777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095272159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095272260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095272301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095272294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99095272292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1329.99095272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.323510920239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.976163365956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.387891852805e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661004406.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      367480 IEndB=      367480 NGot=  2818572288 MDV=  1177046823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177046823 LenY=  1176932138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="338">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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="338">-24.257980 -18.794744 -18.786495 -18.783790 -18.759335 -18.744127 -10.010439 -10.006771 -9.989062 -9.982842 -9.982292 -9.962464 -9.959663 -9.942801 -9.939523 -9.939094 -9.929161 -9.925785 -9.922642 -9.919356 -9.916137 -9.914216 -9.913953 -9.913111 -9.912448 -9.902673 -9.887735 -9.884395 -1.075443 -0.986851 -0.963011 -0.954453 -0.934208 -0.927864 -0.813685 -0.796224 -0.751523 -0.742258 -0.721173 -0.708282 -0.688456 -0.685580 -0.670206 -0.647269 -0.629921 -0.625151 -0.607199 -0.587122 -0.573826 -0.557357 -0.544227 -0.534001 -0.512424 -0.507759 -0.504134 -0.491217 -0.477729 -0.469829 -0.462066 -0.446027 -0.440531 -0.436762 -0.434402 -0.427494 -0.422106 -0.420877 -0.413186 -0.408728 -0.395069 -0.394461 -0.382049 -0.378359 -0.374927 -0.370762 -0.368010 -0.367356 -0.362851 -0.355002 -0.353374 -0.351650 -0.346628 -0.344442 -0.338027 -0.335557 -0.331100 -0.330262 -0.325235 -0.318646 -0.314810 -0.310208 -0.309687 -0.299333 -0.296702 -0.289885 -0.284925 -0.279873 -0.274891 -0.274322 -0.265012 -0.253703 -0.247492 -0.236779 -0.225897 -0.218866 -0.195108 -0.104578 -0.091545 -0.050133 -0.021338 0.004417 0.013957 0.046946 0.049454 0.063171 0.069037 0.072254 0.073566 0.078108 0.082697 0.092973 0.096829 0.100437 0.105286 0.109792 0.113333 0.115077 0.119084 0.122754 0.124752 0.128317 0.129719 0.132073 0.136315 0.137444 0.142806 0.146405 0.149598 0.151475 0.154794 0.162087 0.163642 0.169730 0.170739 0.173517 0.178877 0.180746 0.183406 0.187607 0.191492 0.194791 0.200828 0.204461 0.206506 0.208483 0.216377 0.218995 0.222343 0.227401 0.229733 0.237457 0.238802 0.253256 0.257297 0.258333 0.265970 0.272556 0.277242 0.278156 0.289313 0.294846 0.301758 0.308931 0.312707 0.314412 0.321731 0.326646 0.329389 0.336910 0.339826 0.342967 0.347389 0.353862 0.360283 0.367103 0.373055 0.376032 0.378916 0.382768 0.385465 0.391717 0.404376 0.406383 0.409032 0.412955 0.424534 0.435335 0.439433 0.445447 0.456527 0.460882 0.464246 0.468592 0.474533 0.478165 0.480688 0.488377 0.497362 0.503269 0.515335 0.522859 0.529359 0.530948 0.537311 0.541480 0.554657 0.561769 0.566701 0.569831 0.587166 0.590560 0.606156 0.607562 0.615635 0.617414 0.640044 0.654395 0.655656 0.660898 0.669263 0.683926 0.689626 0.697654 0.723435 0.731500 0.749399 0.753672 0.770416 0.774929 0.788996 0.809515 0.813117 0.822651 0.837550 0.848991 0.858913 0.860862 0.865919 0.879528 0.882132 0.896379 0.908307 0.910999 0.923740 0.928745 0.941797 0.952248 0.959299 0.973294 0.978740 0.985206 0.991168 1.000415 1.005455 1.018693 1.025351 1.038067 1.049564 1.053404 1.061147 1.076140 1.089401 1.098636 1.107410 1.116802 1.121094 1.131410 1.136809 1.139567 1.152751 1.169188 1.177763 1.182942 1.196123 1.209406 1.215120 1.224406 1.242409 1.244485 1.257229 1.262033 1.278798 1.291776 1.317930 1.324427 1.335858 1.349717 1.362519 1.411191 1.447852 1.459673 1.487304 1.533526 1.558079 1.630158 1.639289 1.710439 1.720668 1.798002 1.822307 2.082989 22.340568 22.431813 22.498180 22.528210 22.536234 22.563202 22.573547 22.588479 22.597651 22.610635 22.625238 22.650673 22.660071 22.667759 22.681855 22.691021 22.694405 22.721745 22.733643 22.752417 22.758015 22.772217 41.489318 41.510319 41.538901 41.566448 41.573664 53.062081</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.323510920239D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:43:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="338">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                             rows="338">1.13091 0.86134 1.01879 0.91831 1.41491 1.40742 1.12487 0.48751 0.48097 0.32409 1.13223 0.85948 0.93612 0.92220 1.32802 1.11373 1.03811 0.50679 0.29876 0.28793 1.13225 0.85950 0.93857 0.91850 1.26251 1.12383 1.08997 0.43629 0.32413 0.32088 1.13251 0.85913 0.97799 0.85674 1.14084 1.27865 0.96197 0.25873 0.38168 0.29649 1.13229 0.85950 0.94682 0.89150 1.05183 1.25784 1.15683 0.29175 0.46627 0.34746 1.13246 0.85920 0.97413 0.84376 1.04509 1.34773 1.00146 0.24683 0.45476 0.31148 1.17434 0.81376 0.71554 0.56125 0.85070 0.87136 0.86418 -0.02183 -0.03703 -0.10019 1.17426 0.81386 0.71531 0.59692 0.86400 0.85833 0.92366 0.00598 0.02193 0.11084 1.17426 0.81385 0.71691 0.63083 0.87706 0.85003 0.91733 0.07786 0.03396 0.16371 1.17454 0.81362 0.74918 0.55181 0.89921 0.91926 0.65090 -0.08055 -0.01509 0.00888 1.17438 0.81362 0.73457 0.57608 0.91023 0.92358 0.71810 0.00071 0.11390 -0.04444 1.17424 0.81408 0.71874 0.66571 0.86086 0.90212 0.92107 0.07261 0.19882 0.29715 1.17423 0.81398 0.71787 0.67330 0.86424 0.90952 0.91487 0.10640 0.15947 0.24290 1.17427 0.81402 0.72118 0.57122 0.88811 0.83256 0.91513 0.04606 0.01844 0.11684 1.17436 0.81384 0.73083 0.68478 0.91338 0.90252 0.75691 0.20382 0.20234 -0.00820 1.17428 0.81370 0.71556 0.67962 0.86074 0.87552 0.87747 0.02829 -0.12360 0.03485 1.17423 0.81412 0.72171 0.63920 0.86369 0.89019 0.93153 0.04176 0.16002 0.22798 1.17417 0.81419 0.71934 0.74365 0.94046 0.92733 0.86919 0.24331 0.22308 0.16718 1.17418 0.81409 0.71887 0.70322 0.89309 0.89485 0.92060 0.16510 0.15782 0.23174 1.17445 0.81374 0.75824 0.35970 0.87934 0.88452 0.79248 -0.06679 -0.26046 0.05416 1.17456 0.81354 0.79405 0.32741 0.87881 0.91228 0.69912 0.12959 0.07067 0.15073 1.17420 0.81425 0.72697 0.70333 0.92817 0.89698 0.90279 0.25022 0.19355 0.18075 1.17421 0.81420 0.72390 0.71134 0.94279 0.93324 0.84524 0.23685 0.23581 0.13529 1.17443 0.81384 0.75733 0.47587 0.88581 0.90975 0.79729 0.10323 0.10090 0.14535 1.17435 0.81387 0.74904 0.61050 0.89355 0.92375 0.82350 0.21844 0.25029 0.22549 1.17425 0.81406 0.74377 0.60477 0.78016 0.91198 0.96308 0.05143 0.14250 0.22077 1.17439 0.81392 0.75623 0.56127 0.89038 0.92175 0.81587 0.14823 0.14552 0.19902 1.17452 0.81386 0.79367 0.33600 0.82788 0.93343 0.76004 0.08216 -0.02549 0.12584 0.51672 0.18847 0.52158 0.22434 0.52180 0.23586 0.52047 0.24651 0.51826 0.25989 0.52041 0.23373 0.51721 0.20465 0.52453 0.22148 0.51986 0.23960 0.51591 0.23823 0.51693 0.24153 0.51680 0.26993 0.51520 0.21946 0.51710 0.25657 0.51751 0.23414 0.51492 0.25173 0.51541 0.27031 0.51330 0.25286 0.51547 0.24416 0.51681 0.27465 0.51192 0.24059 0.49822 0.17122 0.52430 0.25587 0.49751 0.14332 0.51574 0.20887 0.51537 0.23221 0.52828 0.27635 0.51573 0.22290 0.49722 0.15496</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">F O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.169106 -0.423370 -0.406434 -0.144735 -0.402098 -0.216890 0.307915 -0.085085 -0.255793 0.328225 0.079271 -0.625396 -0.576787 -0.097831 -0.374574 0.063553 -0.464422 -0.821915 -0.673572 0.610611 0.049248 -0.771206 -0.752865 -0.163809 -0.682778 -0.406778 -0.426574 0.178088 0.294805 0.254077 0.242336 0.233020 0.221848 0.245866 0.278136 0.253995 0.240540 0.245860 0.241539 0.213272 0.265335 0.226332 0.248347 0.233349 0.214279 0.233840 0.240365 0.208538 0.247494 0.330552 0.219832 0.359176 0.275395 0.252421 0.195371 0.261368 0.347817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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               <property>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">F O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.219333 -0.451244 -0.439628 -0.230748 -0.442728 -0.245381 0.273028 -0.043624 -0.271493 0.337656 0.123121 -0.607606 -0.541332 -0.098890 -0.331398 0.017286 -0.442344 -0.797686 -0.662816 0.630965 0.047581 -0.762525 -0.739572 -0.158075 -0.646844 -0.393984 -0.403436 0.191179 0.282785 0.258382 0.235520 0.229259 0.201892 0.240007 0.279695 0.266203 0.230605 0.241922 0.232939 0.233029 0.260249 0.220545 0.245311 0.219401 0.212387 0.246928 0.229486 0.238022 0.244393 0.336268 0.206788 0.353767 0.263614 0.219627 0.257555 0.255085 0.368205</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.13993955e-01 -1.46085278e-01 -1.32235435e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2897 -0.3713 -3.3611</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3939</scalar>
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                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.23080319999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/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-KIMIK2150</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005743</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H29FO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.46568"
                        y3="0.07482"
                        z3="1.32115"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91367"
                        y3="-0.33995"
                        z3="1.91574"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.36753"
                        y3="2.25652"
                        z3="-1.46688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.94934"
                        y3="0.52066"
                        z3="-0.94673"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.8564"
                        y3="2.43524"
                        z3="0.66896"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.37061"
                        y3="0.37337"
                        z3="1.51391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.74161"
                        y3="0.21331"
                        z3="-0.26997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87125"
                        y3="-1.05755"
                        z3="-0.01874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.52755"
                        y3="-0.97197"
                        z3="-0.66266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26626"
                        y3="0.2961"
                        z3="-0.15089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.08463"
                        y3="-0.2690"
                        z3="0.44911"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79542"
                        y3="-2.23954"
                        z3="-0.39795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.02545"
                        y3="1.41748"
                        z3="0.38497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.24956"
                        y3="-1.74287"
                        z3="-0.07037"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.42412"
                        y3="1.61739"
                        z3="-0.13405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7390"
                        y3="0.42103"
                        z3="-0.73046"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.35178"
                        y3="-2.24661"
                        z3="-0.34389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.01396"
                        y3="0.4846"
                        z3="-1.7727"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.82921"
                        y3="-2.15998"
                        z3="-0.80787"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.47774"
                        y3="-0.87031"
                        z3="-0.34916"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.30232"
                        y3="0.60526"
                        z3="0.13663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.02452"
                        y3="-2.65688"
                        z3="0.89814"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.75353"
                        y3="0.5385"
                        z3="-2.29943"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.42782"
                        y3="1.66433"
                        z3="-0.19468"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.64503"
                        y3="-0.85719"
                        z3="0.3624"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.76875"
                        y3="1.62943"
                        z3="1.17597"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.59232"
                        y3="1.65274"
                        z3="0.5087"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.28274"
                        y3="0.38249"
                        z3="0.84836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.71227"
                        y3="-1.11261"
                        z3="1.07742"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.41826"
                        y3="-0.87379"
                        z3="-1.76072"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.70515"
                        y3="-2.49518"
                        z3="-1.47139"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.55148"
                        y3="-3.14858"
                        z3="0.17924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.93222"
                        y3="1.26365"
                        z3="1.47988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.56247"
                        y3="2.36911"
                        z3="0.21131"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.83342"
                        y3="-1.66458"
                        z3="-1.00617"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.93862"
                        y3="2.29121"
                        z3="0.57857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.86603"
                        y3="-3.11761"
                        z3="-0.8207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.32823"
                        y3="-2.41131"
                        z3="0.74932"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.54625"
                        y3="-0.3509"
                        z3="-2.25505"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.63531"
                        y3="1.38707"
                        z3="-1.90265"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.07434"
                        y3="0.67289"
                        z3="-2.31323"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.86288"
                        y3="-2.22536"
                        z3="-1.91492"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.39638"
                        y3="-3.02555"
                        z3="-0.4220"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.04346"
                        y3="-2.27395"
                        z3="1.09108"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.12244"
                        y3="-3.6670"
                        z3="0.45982"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.50558"
                        y3="-2.73999"
                        z3="1.86709"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.25609"
                        y3="-0.31906"
                        z3="-2.78046"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.23772"
                        y3="1.44941"
                        z3="-2.63762"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.80232"
                        y3="0.56566"
                        z3="-2.64206"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.48427"
                        y3="0.49034"
                        z3="2.24513"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.97457"
                        y3="2.62999"
                        z3="-0.46352"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.96904"
                        y3="3.04141"
                        z3="-1.47932"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.15989"
                        y3="-1.79254"
                        z3="0.61407"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.91919"
                        y3="2.2906"
                        z3="1.45526"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.07975"
                        y3="1.08189"
                        z3="2.08878"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.07786"
                        y3="2.57635"
                        z3="0.84459"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.08903"
                        y3="2.06846"
                        z3="-0.23235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 29 F 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.23080319999974</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/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/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-7859.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=000005743-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005743</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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">0.000284 0.000080 0.089614 0.018434</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">-3.720328e-05</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">2934.7696429900</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H29FO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.516001"
                                 y3="-0.014239"
                                 z3="-1.385017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.874342"
                                 y3="0.446235"
                                 z3="-1.850973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.47641"
                                 y3="-2.232956"
                                 z3="1.396239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.837574"
                                 y3="-0.445179"
                                 z3="1.052371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.805421"
                                 y3="-2.325103"
                                 z3="-0.568719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.410977"
                                 y3="-0.349719"
                                 z3="-1.71868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.647208"
                                 y3="-0.152905"
                                 z3="0.291998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.773157"
                                 y3="1.114789"
                                 z3="0.037599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.642092"
                                 y3="1.007042"
                                 z3="0.640973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.355396"
                                 y3="-0.258344"
                                 z3="0.088165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.005347"
                                 y3="0.352296"
                                 z3="-0.381531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.676242"
                                 y3="2.297835"
                                 z3="0.461654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.959855"
                                 y3="-1.351831"
                                 z3="-0.402226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.143117"
                                 y3="1.818619"
                                 z3="0.166444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.501707"
                                 y3="-1.572227"
                                 z3="0.073014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.842443"
                                 y3="-0.404962"
                                 z3="0.624513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.468202"
                                 y3="2.280015"
                                 z3="0.320407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.880309"
                                 y3="-0.446919"
                                 z3="1.797058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.957077"
                                 y3="2.173578"
                                 z3="0.741732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.581519"
                                 y3="0.886444"
                                 z3="0.244098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.221468"
                                 y3="-0.517037"
                                 z3="-0.049764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.936589"
                                 y3="2.754936"
                                 z3="-0.76506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.899267"
                                 y3="-0.548641"
                                 z3="2.190336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.505425"
                                 y3="-1.644771"
                                 z3="0.049501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.728553"
                                 y3="0.875603"
                                 z3="-0.499687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.725258"
                                 y3="-1.519912"
                                 z3="-1.092429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.650113"
                                 y3="-1.631025"
                                 z3="-0.685635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.341862"
                                 y3="-0.360995"
                                 z3="-1.023438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.644033"
                                 y3="1.186775"
                                 z3="-1.061493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.562318"
                                 y3="0.891507"
                                 z3="1.739877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.554165"
                                 y3="2.534829"
                                 z3="1.536227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.440476"
                                 y3="3.214329"
                                 z3="-0.107095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.895554"
                                 y3="-1.180573"
                                 z3="-1.496632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.500084"
                                 y3="-2.301789"
                                 z3="-0.22937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.701576"
                                 y3="1.72955"
                                 z3="1.116672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.990497"
                                 y3="-2.238283"
                                 z3="-0.664559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.003362"
                                 y3="3.146917"
                                 z3="0.824739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.41591"
                                 y3="2.463071"
                                 z3="-0.768879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.391825"
                                 y3="0.384771"
                                 z3="2.307636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.505613"
                                 y3="-1.346309"
                                 z3="1.929369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.927787"
                                 y3="-0.651875"
                                 z3="2.308141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.021863"
                                 y3="2.220245"
                                 z3="1.848345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.520848"
                                 y3="3.040767"
                                 z3="0.354523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.963739"
                                 y3="2.383634"
                                 z3="-0.935911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.013627"
                                 y3="3.75839"
                                 z3="-0.307676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.443897"
                                 y3="2.849906"
                                 z3="-1.746546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.422735"
                                 y3="0.304845"
                                 z3="2.698994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.385129"
                                 y3="-1.460796"
                                 z3="2.52772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.956844"
                                 y3="-0.590087"
                                 z3="2.503245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.461394"
                                 y3="-0.381948"
                                 z3="-2.205728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.051427"
                                 y3="-2.611033"
                                 z3="0.314937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.071229"
                                 y3="-3.022845"
                                 z3="1.3791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.244349"
                                 y3="1.810765"
                                 z3="-0.750174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.889484"
                                 y3="-2.183282"
                                 z3="-1.405996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.056592"
                                 y3="-0.954723"
                                 z3="-1.987148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.118185"
                                 y3="-2.552864"
                                 z3="-1.049976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.009896"
                                 y3="-1.971485"
                                 z3="0.34459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 F 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.23080319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,17,27,24,12,25,13,26,14,20,28,9,8,15,21,16,7,10,11,1,5,6,3,4,2/CRV:6.3,7.3,9.3,13.3,14.3,18.3,25.1,27.1/rA:57FOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s11;s14;s16;s16;s20;s5s21;s24;s6s25s27;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4039876 0.1007313 0.0932961</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= 25651 NPrTT= 129961 LenC2= 22067 LenP2D= 68510.</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= 338 RedAO= T EigKep= 5.62D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 317 317 318 319 319 MxSgAt= 57 MxSgA2= 57.</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">-1329.40962863233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.45205352903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042424896697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.94235750236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.509696026666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.78805991990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.845702417534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.72622115913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061838760764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.84006649558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113845336453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.96380266877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123736173186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.98851445193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024711783160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.98934264242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000828190487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99007827659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735634170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99012807638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049799790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99070803884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579962460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.98856852976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002139509079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99071127128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002142741521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090372036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192449080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090485440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001134039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090555712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000702727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090563398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090563659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090563822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090563843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99090563840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1329.99090564</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.323511143728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.976163609912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.387891917555e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661004970.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      368044 IEndB=      368044 NGot=  2818572288 MDV=  1177046259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177046259 LenY=  1176931574</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 2818571376 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1660653610.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.94D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.67D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 8.39D-01 5.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 6.26D-04 1.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 6.80D-08 1.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 5.33D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.53D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 794 with 174 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 248.27 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">317.417 -1.906 225.928 -28.279 5.149 201.458</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">517.585 -0.008 378.508 -119.695 10.757 432.153</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">PT9898.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:57:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-24.25798 -18.79474 -18.78650 -18.78379 -18.75934 -18.74412 -10.01044 -10.00677 -9.98906 -9.98284 -9.98229 -9.96247 -9.95966 -9.94280 -9.93952 -9.93909 -9.92915 -9.92579 -9.92263 -9.91936 -9.91613 -9.91422 -9.91395 -9.91310 -9.91245 -9.90267 -9.88773 -9.88439 -1.07545 -0.98685 -0.96301 -0.95445 -0.93421 -0.92786 -0.81368 -0.79622 -0.75152 -0.74226 -0.72117 -0.70828 -0.68846 -0.68558 -0.67021 -0.64727 -0.62992 -0.62515 -0.60720 -0.58712 -0.57382 -0.55736 -0.54423 -0.53400 -0.51242 -0.50776 -0.50413 -0.49122 -0.47773 -0.46983 -0.46207 -0.44603 -0.44053 -0.43676 -0.43440 -0.42749 -0.42211 -0.42088 -0.41319 -0.40873 -0.39507 -0.39446 -0.38205 -0.37836 -0.37493 -0.37076 -0.36801 -0.36736 -0.36285 -0.35500 -0.35337 -0.35165 -0.34663 -0.34444 -0.33803 -0.33556 -0.33110 -0.33026 -0.32523 -0.31865 -0.31481 -0.31021 -0.30969 -0.29933 -0.29670 -0.28989 -0.28493 -0.27987 -0.27489 -0.27432 -0.26501 -0.25370 -0.24749 -0.23678 -0.22590 -0.21887 -0.19511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.10458 -0.09154 -0.05013 -0.02134 0.00441 0.01396 0.04694 0.04945 0.06317 0.06904 0.07225 0.07357 0.07811 0.08270 0.09297 0.09683 0.10044 0.10528 0.10980 0.11333 0.11508 0.11909 0.12276 0.12475 0.12832 0.12972 0.13207 0.13631 0.13745 0.14280 0.14641 0.14960 0.15147 0.15480 0.16209 0.16364 0.16973 0.17074 0.17352 0.17888 0.18075 0.18341 0.18761 0.19149 0.19479 0.20083 0.20446 0.20650 0.20849 0.21638 0.21899 0.22234 0.22740 0.22973 0.23746 0.23880 0.25326 0.25729 0.25833 0.26597 0.27256 0.27725 0.27815 0.28932 0.29483 0.30176 0.30893 0.31271 0.31442 0.32173 0.32664 0.32939 0.33691 0.33982 0.34297 0.34739 0.35387 0.36028 0.36710 0.37306 0.37603 0.37892 0.38277 0.38546 0.39172 0.40437 0.40639 0.40903 0.41296 0.42453 0.43533 0.43943 0.44546 0.45652 0.46088 0.46424 0.46858 0.47453 0.47816 0.48069 0.48837 0.49737 0.50327 0.51533 0.52285 0.52938 0.53096 0.53732 0.54148 0.55466 0.56177 0.56671 0.56983 0.58717 0.59057 0.60616 0.60756 0.61564 0.61742 0.64004 0.65440 0.65566 0.66090 0.66926 0.68393 0.68963 0.69766 0.72344 0.73150 0.74941 0.75367 0.77041 0.77493 0.78900 0.80952 0.81312 0.82265 0.83755 0.84900 0.85893 0.86087 0.86592 0.87953 0.88213 0.89638 0.90830 0.91099 0.92374 0.92875 0.94180 0.95225 0.95930 0.97329 0.97873 0.98520 0.99118 1.00042 1.00546 1.01869 1.02535 1.03807 1.04956 1.05341 1.06115 1.07614 1.08940 1.09864 1.10741 1.11681 1.12110 1.13141 1.13681 1.13957 1.15275 1.16919 1.17777 1.18295 1.19612 1.20941 1.21512 1.22442 1.24241 1.24448 1.25723 1.26204 1.27880 1.29178 1.31792 1.32442 1.33585 1.34971 1.36252 1.41120 1.44786 1.45967 1.48731 1.53352 1.55808 1.63016 1.63929 1.71044 1.72067 1.79801 1.82231 2.08298 22.34057 22.43182 22.49818 22.52821 22.53624 22.56320 22.57355 22.58848 22.59765 22.61063 22.62524 22.65068 22.66007 22.66776 22.68186 22.69102 22.69440 22.72175 22.73364 22.75242 22.75802 22.77222 41.48932 41.51033 41.53890 41.56645 41.57367 53.06208</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">F O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.219329 -0.451251 -0.439629 -0.230734 -0.442705 -0.245381 0.272913 -0.043196 -0.271495 0.337542 0.123149 -0.607634 -0.541339 -0.098934 -0.331350 0.017308 -0.442366 -0.797707 -0.662886 0.630965 0.047538 -0.762512 -0.739542 -0.157979 -0.646883 -0.394037 -0.403427 0.191149 0.282669 0.258315 0.235511 0.229247 0.201915 0.240037 0.279690 0.266202 0.230612 0.241914 0.232929 0.233040 0.260251 0.220542 0.245318 0.219398 0.212383 0.246926 0.229472 0.238017 0.244396 0.336282 0.206784 0.353753 0.263631 0.219655 0.257566 0.255084 0.368209</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">F O O O O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.219329 -0.114968 -0.085876 -0.230734 -0.074496 -0.245381 0.272913 0.239473 -0.013180 0.337542 0.123149 -0.142876 -0.099387 0.180755 -0.065148 0.017308 0.030160 -0.071487 -0.197026 0.630965 0.047538 -0.083805 -0.027657 0.048806 -0.383251 0.083184 -0.148343 0.191149</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">-7.61250230e-02 1.25052645e-01 1.32723505e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17416722e+02 -1.90589557e+00 2.25927876e+02 -2.82785573e+01 5.14874677e+00 2.01458044e+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">-140.9723 -14.4767 -7.3619 -0.0001 0.0001 0.0005 1.6978 26.5267 28.6713</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">-140.9670 26.4316 28.5621 39.0706 53.4210 73.7319 91.1960 113.6261 126.1937 133.0150 157.6235 169.0583 180.3876 191.8742 199.9323 207.7171 214.5340 224.5214 234.0440 236.7915 245.6381 253.7836 262.8109 276.0238 285.5415 295.6873 310.0892 319.5390 332.0096 341.8412 356.7623 368.2315 384.2510 394.4966 407.7709 415.7634 421.9314 449.2158 464.2877 474.9356 481.8894 499.5346 511.3111 519.1070 524.7394 563.3899 582.3866 595.6913 642.7840 652.9469 669.8991 688.7466 701.6969 735.7139 755.3946 778.3692 805.8477 820.9213 831.1666 852.4799 861.0405 866.4144 889.3575 901.0785 906.9513 918.7784 923.4123 926.8716 944.6176 950.6053 955.8035 959.9726 984.2688 987.8077 1004.2432 1012.4832 1028.4810 1030.1716 1043.0556 1052.8020 1075.1885 1079.5068 1099.5375 1102.9003 1112.2821 1124.6208 1136.5585 1140.6320 1149.0883 1160.2047 1165.7745 1168.7115 1176.9288 1183.1132 1197.2437 1204.5300 1214.7877 1222.8628 1241.2156 1247.6947 1248.8058 1255.9065 1275.8899 1283.0027 1290.9737 1298.9968 1310.6695 1315.3444 1323.5464 1332.3406 1345.6256 1349.7315 1352.6374 1358.4438 1365.0017 1378.5559 1379.9455 1384.0448 1390.6433 1391.4962 1411.7406 1438.4448 1443.1528 1459.4554 1464.1210 1464.9615 1466.6625 1470.2933 1478.0505 1483.2786 1487.7078 1494.1706 1560.2264 1595.2402 1619.6126 1666.8796 2943.8156 2967.0479 2968.5324 2981.6180 2985.4198 2988.7943 2999.0601 2999.8445 3001.9533 3006.9819 3009.7121 3010.9546 3014.8504 3038.0040 3048.7268 3057.3558 3063.3747 3073.2142 3077.8224 3096.7747 3101.6375 3102.1294 3117.9463 3122.1338 3132.5708 3149.5159 3409.3536 3545.5799 3579.5598</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">1.2185 7.0370 6.0202 5.0417 6.0853 2.7977 4.2701 4.1524 2.7273 2.9602 4.2949 1.9314 3.7977 3.7068 2.2345 3.2105 2.3322 3.2257 1.9962 1.5048 2.6311 1.8483 2.7930 2.0581 3.8287 2.0261 2.9973 3.1937 5.1931 3.6030 3.1548 3.1424 3.9961 1.7655 2.2133 4.3522 3.3974 2.4518 3.2655 3.7138 2.6711 3.2775 3.9187 3.7297 3.4844 3.0453 4.3759 3.4771 4.1860 3.0231 4.0659 3.1167 3.9524 3.8919 4.5886 3.4061 1.7664 2.0863 2.7143 2.6459 3.4798 3.0632 3.2566 2.0639 1.9045 1.9253 1.6985 2.3568 2.2318 1.9248 2.1649 2.2939 2.1616 1.3880 2.6998 1.9330 2.6623 4.9249 2.2101 3.3286 2.2647 2.0693 3.0954 2.0762 2.0458 2.2682 2.1365 2.2822 2.5301 1.8920 2.1138 1.9456 1.1211 1.9496 1.8236 1.3547 1.3433 1.6048 1.5246 1.6368 1.5630 1.6800 1.3554 1.5691 2.0810 1.3897 1.4655 1.6305 1.3595 1.3546 1.7012 1.4254 1.4740 1.4577 1.4328 1.3224 1.3540 1.6213 1.2076 1.2992 1.1727 1.1047 1.0729 1.0706 1.0759 1.0640 1.0823 1.0465 1.0602 1.0680 1.0588 1.0589 8.7721 8.4299 8.6168 7.4642 1.0645 1.0607 1.0656 1.0764 1.0378 1.0668 1.0635 1.0938 1.0752 1.0392 1.0740 1.0509 1.0798 1.0996 1.0946 1.1009 1.1034 1.0992 1.0870 1.0970 1.0995 1.0994 1.0995 1.0989 1.0921 1.0965 1.0640 1.0656 1.0671</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0143 0.0029 0.0029 0.0045 0.0102 0.0090 0.0209 0.0316 0.0256 0.0309 0.0629 0.0325 0.0728 0.0804 0.0526 0.0816 0.0632 0.0958 0.0644 0.0497 0.0935 0.0701 0.1137 0.0924 0.1839 0.1044 0.1698 0.1921 0.3373 0.2481 0.2366 0.2510 0.3476 0.1619 0.2168 0.4433 0.3564 0.2915 0.4147 0.4936 0.3655 0.4819 0.6036 0.5922 0.5653 0.5695 0.8745 0.7270 1.0190 0.7594 1.0750 0.8711 1.1466 1.2412 1.5427 1.2158 0.6758 0.8284 1.1048 1.1329 1.5200 1.3548 1.5176 0.9874 0.9230 0.9576 0.8533 1.1929 1.1733 1.0248 1.1652 1.2455 1.2338 0.7979 1.6042 1.1675 1.6592 3.0794 1.4167 2.1737 1.5425 1.4208 2.2049 1.4880 1.4913 1.6903 1.6261 1.7494 1.9683 1.5005 1.6925 1.5657 0.9150 1.6078 1.5401 1.1581 1.1679 1.4139 1.3839 1.5013 1.4361 1.5613 1.3000 1.5218 2.0435 1.3817 1.4833 1.6621 1.4032 1.4167 1.8149 1.5299 1.5889 1.5849 1.5730 1.4807 1.5191 1.8298 1.3760 1.4821 1.3770 1.3467 1.3165 1.3435 1.3588 1.3453 1.3717 1.3329 1.3646 1.3844 1.3806 1.3928 12.5815 12.6394 13.3173 12.2192 5.4353 5.5015 5.5326 5.6381 5.4496 5.6144 5.6357 5.7994 5.7090 5.5360 5.7317 5.6134 5.7829 5.9793 5.9945 6.0628 6.1006 6.1165 6.0671 6.1985 6.2321 6.2336 6.2979 6.3110 6.3143 6.4085 7.2868 7.8923 8.0562</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">175.2081 3.5796 0.3988 3.1446 0.0584 0.3061 4.0809 0.4268 4.9951 3.4576 3.4159 2.0243 4.3821 1.6855 1.5296 2.6567 1.1252 24.6168 9.4919 0.1110 32.3534 40.3182 1.5279 31.0719 13.2574 69.2465 1.3043 13.9808 23.9043 3.5319 9.7371 4.4515 2.7162 66.9019 42.8330 0.5469 1.6653 7.1020 2.6662 9.7156 14.0031 7.8387 4.1188 2.4908 2.5665 2.1545 2.7057 1.3781 7.1448 0.1845 17.3349 5.4835 7.2625 8.8410 2.7779 8.3100 15.2105 2.6635 13.3630 8.3225 36.5737 0.9882 34.2211 61.7069 8.9773 5.4760 6.7341 0.6165 30.3503 14.5302 43.5090 22.7979 30.3161 0.8685 7.6229 16.1343 12.9933 110.0480 4.1675 22.3877 2.2729 17.9404 18.2261 9.9371 1.4496 6.9133 7.0438 18.6200 0.1228 1.1045 20.2471 13.9126 11.7340 20.0683 29.5861 6.6727 8.2989 3.5914 53.9582 10.6172 36.7658 107.8128 3.4504 10.1012 20.6076 6.1940 4.5425 5.2955 3.3118 2.1970 2.7227 4.2066 1.9314 5.5721 2.3803 10.8870 82.3979 7.4256 20.7984 11.1853 32.8052 4.3082 18.2696 10.7975 9.3251 17.2326 14.8292 10.3498 5.5350 3.1007 6.9648 5.1527 191.5166 62.0971 16.2741 138.9564 51.7678 22.8736 19.9234 6.9446 32.9077 18.6314 24.6448 10.4271 10.1632 24.8124 32.1075 6.6806 9.1981 19.2219 25.2831 24.0470 23.5798 32.6575 33.2976 19.6258 24.9949 21.1427 15.2873 11.0090 8.9013 11.8015 25.4880 4.1173 8.9961</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
