<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133354</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-5.5792"
                        y3="2.6465"
                        z3="2.1116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4692"
                        y3="-0.8564"
                        z3="-0.7518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4394"
                        y3="1.5027"
                        z3="-1.6146"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.0126"
                        y3="0.0430"
                        z3="-0.6167"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0033"
                        y3="-2.3895"
                        z3="0.2765"/>
                  <atom elementType="N" id="a6" x3="6.4144" y3="1.5316" z3="3.0512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5878"
                        y3="1.2921"
                        z3="-1.0705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.9948"
                        y3="1.4729"
                        z3="-0.4850"/>
                  <atom elementType="C" id="a9" x3="5.0037" y3="1.4330" z3="1.0482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6555"
                        y3="-0.2244"
                        z3="-0.6322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6287"
                        y3="1.2834"
                        z3="-2.5952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1446"
                        y3="-1.4578"
                        z3="-0.1790"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2473"
                        y3="-1.6827"
                        z3="-0.2150"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.4267"
                        y3="1.5510"
                        z3="1.5930"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7595"
                        y3="0.7581"
                        z3="-1.1123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.1147"
                        y3="-0.6879"
                        z3="-0.6972"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6103"
                        y3="0.5297"
                        z3="-1.1448"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.7280"
                        y3="-2.9176"
                        z3="0.2410"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1544"
                        y3="-3.8795"
                        z3="0.7111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.1760"
                        y3="-3.2970"
                        z3="0.2620"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.4988"
                        y3="-3.5680"
                        z3="0.7077"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.2521"
                        y3="0.0259"
                        z3="-0.0308"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.7273"
                        y3="1.4905"
                        z3="-3.0116"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.8945"
                        y3="0.3403"
                        z3="1.2688"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.3755"
                        y3="0.5739"
                        z3="-0.6255"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.6849"
                        y3="1.2301"
                        z3="1.9964"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.1659"
                        y3="1.4638"
                        z3="0.1018"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.8205"
                        y3="1.7921"
                        z3="1.4129"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.0028"
                        y3="2.1497"
                        z3="-0.7172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.6548"
                        y3="0.6812"
                        z3="-0.8636"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.4146"
                        y3="2.4270"
                        z3="-0.8279"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3843"
                        y3="2.2528"
                        z3="1.4338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5615"
                        y3="0.4973"
                        z3="1.4103"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6352"
                        y3="-0.7198"
                        z3="-0.3729"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2377"
                        y3="0.4509"
                        z3="-2.9672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.6405"
                        y3="1.1865"
                        z3="-3.0528"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.0721"
                        y3="2.2122"
                        z3="-2.9707"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.0453"
                        y3="0.7237"
                        z3="1.2292"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.8899"
                        y3="2.4832"
                        z3="1.2522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0971"
                        y3="1.7287"
                        z3="-1.4627"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.1760"
                        y3="-4.8468"
                        z3="1.0736"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.7375"
                        y3="-2.6773"
                        z3="0.9662"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.6134"
                        y3="-3.2556"
                        z3="-0.7404"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.3158"
                        y3="-4.3319"
                        z3="0.5985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.2358"
                        y3="-4.2804"
                        z3="1.0637"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.9757"
                        y3="0.6716"
                        z3="3.3785"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.8314"
                        y3="2.2923"
                        z3="3.3988"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.1765"
                        y3="0.5374"
                        z3="-3.3083"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.8156"
                        y3="1.6713"
                        z3="-3.5896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.4396"
                        y3="2.2931"
                        z3="-3.2212"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.0263"
                        y3="-0.0962"
                        z3="1.7530"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.6458"
                        y3="0.3196"
                        z3="-1.6461"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.4186"
                        y3="1.4829"
                        z3="3.0185"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.0499"
                        y3="1.9014"
                        z3="-0.3523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 F 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.2527031999997</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/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/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-1795.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=000133354.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000133354</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">19 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">28 16 22 17 23 7 10 34 12 21 14 46 47 8 11 29 9 30 31 14 32 33 12 15 35 36 37 13 16 18 38 39 17 40 17 19 20 21 41 42 43 44 45 24 25 48 49 50 26 51 27 52 28 53 28 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3393 1.366 1.3825 1.3619 1.4264 1.4481 1.3833 1.0144 1.3464 1.3525 1.4584 1.0194 1.0195 1.5346 1.5253 1.0966 1.5337 1.0981 1.0973 1.5283 1.0975 1.0964 1.4099 1.4137 1.0965 1.0933 1.0956 1.4104 1.4052 1.4014 1.0952 1.0953 1.3891 1.0857 1.3919 1.3874 1.497 1.38 1.0845 1.0933 1.0945 1.0972 1.0851 1.3841 1.3842 1.0946 1.0945 1.0934 1.3949 1.0857 1.3949 1.086 1.395 1.0861 1.395 1.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 17 7 7 10 12 14 14 46 4 4 4 8 8 11 7 7 7 9 9 30 8 8 8 14 14 32 4 4 12 7 7 7 35 35 36 5 5 10 12 12 16 6 6 6 9 9 38 10 10 17 2 2 13 3 3 15 13 13 19 18 18 21 18 18 18 42 42 43 5 5 19 2 2 24 3 3 3 48 48 49 22 22 26 22 22 27 24 24 28 25 25 28 1 1 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">22 23 10 34 34 21 46 47 47 8 11 29 11 29 29 9 30 31 30 31 31 14 32 33 32 33 33 12 15 15 35 36 37 36 37 37 10 13 13 16 18 18 9 38 39 38 39 39 17 40 40 13 17 17 15 16 16 19 20 20 21 41 41 42 43 44 43 44 44 19 45 45 24 25 25 48 49 50 49 50 50 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">117.5134 117.0392 123.5675 118.6966 117.3544 118.2231 109.6262 109.6216 105.8971 110.2569 108.6016 111.2058 110.9446 105.905 109.927 112.5593 109.547 109.5093 108.8096 109.4373 106.8104 111.0846 109.1792 110.4868 110.0345 108.8858 107.0872 121.4016 119.423 119.1755 110.9993 113.2446 110.4037 107.0208 107.6137 107.3073 118.8818 121.8488 119.2694 120.3351 118.0804 121.5844 110.3377 109.0779 109.0259 110.4373 110.3991 107.4987 121.2424 122.2629 116.4912 122.5793 117.0252 120.3955 119.4008 121.0171 119.582 120.2003 124.0324 115.7674 117.5333 122.5379 119.9288 111.233 111.3539 111.506 111.2998 105.7637 105.406 124.1142 115.0438 120.8421 119.2324 119.2226 121.545 110.8386 110.3444 108.2376 110.0302 108.6536 108.6728 119.2263 122.2786 118.4855 119.2387 120.8684 119.8929 120.005 120.0281 119.9665 119.9929 120.0235 119.9836 119.9967 120.0112 119.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">22 22 16 16 23 23 17 17 17 10 10 10 34 34 34 7 7 34 34 21 21 12 12 46 46 46 47 47 47 4 4 4 11 11 11 29 29 29 4 4 4 8 8 8 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 4 4 15 15 4 4 12 12 5 5 10 10 12 12 18 18 12 12 16 16 10 10 40 40 2 2 13 13 13 13 20 20 13 13 13 19 19 19 18 18 41 41 2 2 25 25 2 2 24 24 22 22 51 51 22 22 52 52 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">16 16 22 22 17 17 23 23 23 7 7 7 7 7 7 10 10 10 10 12 12 21 21 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 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="131">13 17 24 25 15 16 48 49 50 8 11 29 8 11 29 12 15 12 15 10 13 19 45 9 38 39 9 38 39 9 30 31 9 30 31 9 30 31 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 6 38 39 6 38 39 6 38 39 5 13 5 13 17 40 17 40 16 18 16 18 2 17 2 17 19 20 19 20 3 16 3 16 3 15 3 15 21 41 21 41 42 43 44 42 43 44 5 45 5 45 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">120.0003 -59.9804 -44.9932 135.024 90.0134 -90.0054 58.054 -64.0872 177.116 160.1129 -78.1349 42.9504 -27.1751 94.5771 -144.3376 179.9953 0.0026 7.1925 -172.8002 -179.9848 -0.0096 0.0097 -179.9793 57.992 -63.4901 179.3932 -57.8483 -179.3304 63.5529 -57.4431 63.7542 -179.4137 -177.7963 -56.599 60.2331 62.9598 -175.843 -59.0108 -60.0098 60.3956 -179.2585 61.3213 -178.2734 -57.9274 178.1213 -61.4734 58.8726 177.3686 -61.1076 56.4122 55.7513 177.2751 -65.2051 -60.6201 60.9038 178.4236 179.1458 -60.1822 58.5637 58.1236 178.7955 -62.4585 -58.9603 61.7117 -179.5424 -0.0198 -179.9957 179.973 -0.0029 179.9987 -0.706 0.0057 179.3011 -179.9841 0.0006 -0.009 179.9758 -179.9617 0.0183 0.0541 -179.9659 0.0088 -179.9821 179.9933 0.0024 179.9848 0.0034 0.6506 -179.3309 -0.0154 179.9657 -179.9965 -0.0154 -0.0088 179.9365 179.9828 -0.0718 -65.8194 58.9541 176.3823 114.1894 -121.0371 -3.609 -0.0005 179.9879 -179.9474 0.041 -179.9706 -1.1182 0.0118 178.8642 179.979 -0.0267 -0.0034 179.9908 -0.0216 179.7563 -178.9178 0.8602 0.0049 179.9871 -179.9894 -0.0072 -179.9939 0.0233 0.2281 -179.7548 -179.9977 -0.0149 0.0201 -179.9971</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 24310 NPrTT= 123922 LenC2= 19855 LenP2D= 60060.</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= 332 RedAO= T EigKep= 1.03D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 12 out of a maximum of 293</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="156">0.00312 0.00319 0.00385 0.00407 0.00458 0.00628 0.00919 0.01010 0.01336 0.01387 0.01430 0.01608 0.01926 0.01935 0.02001 0.02018 0.02058 0.02073 0.02133 0.02156 0.02156 0.02156 0.02158 0.02188 0.02189 0.02226 0.02232 0.02242 0.02247 0.02289 0.02303 0.02345 0.02350 0.02441 0.02666 0.03042 0.03122 0.03385 0.03494 0.03874 0.04056 0.04757 0.04793 0.04818 0.05392 0.05587 0.05644 0.06077 0.07150 0.07262 0.08373 0.08548 0.09973 0.10165 0.10818 0.12240 0.12373 0.13210 0.15201 0.15798 0.15936 0.15972 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16011 0.16025 0.16087 0.16118 0.16182 0.17010 0.18175 0.20416 0.21739 0.21989 0.22039 0.22107 0.22315 0.22661 0.23118 0.23484 0.24275 0.24375 0.24478 0.24651 0.24966 0.25000 0.25016 0.25075 0.25308 0.28990 0.29232 0.29682 0.29873 0.30084 0.31044 0.32895 0.33842 0.33894 0.33967 0.34005 0.34023 0.34069 0.34086 0.34161 0.34183 0.34216 0.34249 0.34268 0.34344 0.34431 0.34481 0.34560 0.35249 0.35275 0.35284 0.35314 0.35339 0.35415 0.35463 0.35641 0.36793 0.38241 0.38681 0.40447 0.42376 0.42516 0.43010 0.43247 0.44171 0.44427 0.44489 0.45110 0.45632 0.46071 0.46472 0.46697 0.47323 0.47892 0.48021 0.48174 0.48579 0.49664 0.51896 0.52290 0.53337 0.54620 0.55615 0.58458</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.20634586D-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">0.00121208 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="283">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 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 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</array>
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                     </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">0.000133 0.000019 0.007712 0.001212</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">-4.035894e-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">28 16 22 17 23 7 10 34 12 21 14 46 47 8 11 29 9 30 31 14 32 33 12 15 35 36 37 13 16 18 38 39 17 40 17 19 20 21 41 42 43 44 45 24 25 48 49 50 26 51 27 52 28 53 28 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4125 1.4301 1.4184 1.4086 1.4793 1.4704 1.3758 1.0281 1.3807 1.3456 1.4765 1.0252 1.0252 1.5492 1.5511 1.1107 1.5451 1.1115 1.1082 1.5535 1.1103 1.1086 1.4607 1.4085 1.1055 1.1044 1.1058 1.4515 1.4372 1.4525 1.1081 1.108 1.4196 1.0922 1.4101 1.4046 1.5165 1.4228 1.0951 1.1051 1.1028 1.1037 1.0958 1.4139 1.4149 1.1028 1.1069 1.1003 1.4122 1.0933 1.4105 1.0939 1.4047 1.0938 1.4063 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 17 7 7 10 12 14 14 46 4 4 4 8 8 11 7 7 7 9 9 30 8 8 8 14 14 32 4 4 12 7 7 7 35 35 36 5 5 10 12 12 16 6 6 6 9 9 38 10 10 17 2 2 13 3 3 15 13 13 19 18 18 21 18 18 18 42 42 43 5 5 19 2 2 24 3 3 3 48 48 49 22 22 26 22 22 27 24 24 28 25 25 28 1 1 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">22 23 10 34 34 21 46 47 47 8 11 29 11 29 29 9 30 31 30 31 31 14 32 33 32 33 33 12 15 15 35 36 37 36 37 37 10 13 13 16 18 18 9 38 39 38 39 39 17 40 40 13 17 17 15 16 16 19 20 20 21 41 41 42 43 44 43 44 44 19 45 45 24 25 25 48 49 50 49 50 50 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">118.7276 117.0324 125.9171 120.3515 113.6177 118.0502 113.9239 113.998 111.4443 109.2528 111.7414 107.764 111.5893 107.847 108.4925 114.0165 108.7507 108.1794 109.8307 109.6162 106.1368 112.8989 109.4303 109.8362 108.981 109.1351 106.3438 116.4993 124.8758 118.6245 110.4272 111.0297 110.762 107.944 108.3184 108.2576 115.1383 123.803 121.0586 117.6856 116.676 125.6384 115.7425 107.9157 107.9822 109.2271 109.3787 106.166 120.4051 122.3908 117.2037 120.6619 118.825 120.4421 115.5861 122.611 121.6752 117.6984 123.6423 118.6572 121.3542 119.5563 119.089 111.6742 111.5964 110.1246 106.4073 107.988 108.8986 122.4157 116.8443 120.7395 123.7987 115.1774 121.022 111.4768 109.9196 104.9665 109.8515 110.5237 110.0071 119.346 120.3019 120.3494 119.7728 119.2168 121.0103 118.8279 121.1554 120.0158 118.4233 121.435 120.1417 118.7682 118.6239 122.6079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">22 22 16 16 23 23 17 17 17 10 10 10 34 34 34 7 7 34 34 21 21 12 12 46 46 46 47 47 47 4 4 4 11 11 11 29 29 29 4 4 4 8 8 8 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 4 4 15 15 4 4 12 12 5 5 10 10 12 12 18 18 12 12 16 16 10 10 40 40 2 2 13 13 13 13 20 20 13 13 13 19 19 19 18 18 41 41 2 2 25 25 2 2 24 24 22 22 51 51 22 22 52 52 24 24 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">16 16 22 22 17 17 23 23 23 7 7 7 7 7 7 10 10 10 10 12 12 21 21 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">13 17 24 25 15 16 48 49 50 8 11 29 8 11 29 12 15 12 15 10 13 19 45 9 38 39 9 38 39 9 30 31 9 30 31 9 30 31 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 6 38 39 6 38 39 6 38 39 5 13 5 13 17 40 17 40 16 18 16 18 2 17 2 17 19 20 19 20 3 16 3 16 3 15 3 15 21 41 21 41 42 43 44 42 43 44 5 45 5 45 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">102.7164 -80.333 -0.9174 179.5811 124.4803 -59.5675 59.5981 -62.4559 179.2784 155.2212 -80.8004 38.299 -28.9115 95.0669 -145.8338 178.8733 -0.8749 2.7653 -176.983 -179.8905 0.2357 0.2123 179.9618 64.6502 -58.0413 -172.4077 -64.7924 172.5162 58.1497 -64.4059 58.5142 173.3745 171.5262 -65.5537 49.3066 52.4638 175.3839 -69.7558 -65.8078 53.8888 174.2007 56.8469 176.5435 -63.1446 175.5251 -64.7783 55.5336 178.4308 -60.0084 56.3808 56.1012 177.662 -65.9487 -60.1422 61.4186 177.8079 -179.9765 -57.9809 57.8204 58.2091 -179.7953 -63.9939 -57.5334 64.4622 -179.7364 -1.7253 178.1522 178.0394 -2.083 -178.2383 2.0019 2.0184 -177.7415 179.4085 -0.5504 -0.4581 179.583 -179.9952 3.1037 -0.0403 -176.9415 0.415 -179.0474 -179.5403 0.9973 176.6155 0.6219 -3.6125 -179.6061 4.0519 179.7615 -178.9907 -3.281 -0.0147 -179.7445 179.4753 -0.2545 -65.7445 53.2173 174.2852 114.798 -126.2403 -5.1724 -0.3255 179.9346 179.4055 -0.3344 -179.4534 1.1478 0.0201 -179.3787 179.5939 -0.2982 0.0773 -179.8148 -0.0891 -179.7462 179.3094 -0.3477 -0.1021 179.9419 179.7881 -0.1679 -179.8961 0.064 -0.235 179.7251 179.9925 0.0324 -0.0509</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.5792"
                                 y3="2.6465"
                                 z3="2.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4692"
                                 y3="-0.8564"
                                 z3="-0.7518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4394"
                                 y3="1.5027"
                                 z3="-1.6146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.0126"
                                 y3="0.0430"
                                 z3="-0.6167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.0033"
                                 y3="-2.3895"
                                 z3="0.2765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="6.4144" y3="1.5316" z3="3.0512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.5878"
                                 y3="1.2921"
                                 z3="-1.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.9948"
                                 y3="1.4729"
                                 z3="-0.4850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="5.0037" y3="1.4330" z3="1.0482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6555"
                                 y3="-0.2244"
                                 z3="-0.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6287"
                                 y3="1.2834"
                                 z3="-2.5952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1446"
                                 y3="-1.4578"
                                 z3="-0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2473"
                                 y3="-1.6827"
                                 z3="-0.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.4267"
                                 y3="1.5510"
                                 z3="1.5930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.7595"
                                 y3="0.7581"
                                 z3="-1.1123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.1147"
                                 y3="-0.6879"
                                 z3="-0.6972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.6103"
                                 y3="0.5297"
                                 z3="-1.1448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.7280"
                                 y3="-2.9176"
                                 z3="0.2410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1544"
                                 y3="-3.8795"
                                 z3="0.7111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.1760"
                                 y3="-3.2970"
                                 z3="0.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.4988"
                                 y3="-3.5680"
                                 z3="0.7077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2521"
                                 y3="0.0259"
                                 z3="-0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.7273"
                                 y3="1.4905"
                                 z3="-3.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.8945"
                                 y3="0.3403"
                                 z3="1.2688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.3755"
                                 y3="0.5739"
                                 z3="-0.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.6849"
                                 y3="1.2301"
                                 z3="1.9964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.1659"
                                 y3="1.4638"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.8205"
                                 y3="1.7921"
                                 z3="1.4129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.0028"
                                 y3="2.1497"
                                 z3="-0.7172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.6548"
                                 y3="0.6812"
                                 z3="-0.8636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.4146"
                                 y3="2.4270"
                                 z3="-0.8279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3843"
                                 y3="2.2528"
                                 z3="1.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5615"
                                 y3="0.4973"
                                 z3="1.4103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6352"
                                 y3="-0.7198"
                                 z3="-0.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2377"
                                 y3="0.4509"
                                 z3="-2.9672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.6405"
                                 y3="1.1865"
                                 z3="-3.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.0721"
                                 y3="2.2122"
                                 z3="-2.9707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.0453"
                                 y3="0.7237"
                                 z3="1.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.8899"
                                 y3="2.4832"
                                 z3="1.2522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0971"
                                 y3="1.7287"
                                 z3="-1.4627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.1760"
                                 y3="-4.8468"
                                 z3="1.0736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.7375"
                                 y3="-2.6773"
                                 z3="0.9662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.6134"
                                 y3="-3.2556"
                                 z3="-0.7404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.3158"
                                 y3="-4.3319"
                                 z3="0.5985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.2358"
                                 y3="-4.2804"
                                 z3="1.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.9757"
                                 y3="0.6716"
                                 z3="3.3785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.8314"
                                 y3="2.2923"
                                 z3="3.3988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.1765"
                                 y3="0.5374"
                                 z3="-3.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.8156"
                                 y3="1.6713"
                                 z3="-3.5896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.4396"
                                 y3="2.2931"
                                 z3="-3.2212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.0263"
                                 y3="-0.0962"
                                 z3="1.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.6458"
                                 y3="0.3196"
                                 z3="-1.6461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.4186"
                                 y3="1.4829"
                                 z3="3.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.0499"
                                 y3="1.9014"
                                 z3="-0.3523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 F 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.2527031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2419218 0.0911281 0.0834323</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-13.96578 -9.98097 -9.96197 -9.95392 -9.94850 -9.94500 -9.94281 -9.93833 -9.93372 -9.92700 -9.92416 -9.91623 -9.91174 -9.91065 -9.91003 -9.90830 -9.90761 -9.90235 -9.89777 -9.89407 -9.88792 -9.88319 -9.88229 -1.13144 -1.01040 -0.97712 -0.88494 -0.85685 -0.81172 -0.79724 -0.77674 -0.75660 -0.72569 -0.70012 -0.69577 -0.69258 -0.67588 -0.65672 -0.65079 -0.62873 -0.60475 -0.59326 -0.57765 -0.57119 -0.56408 -0.54807 -0.53511 -0.53028 -0.50673 -0.49049 -0.48669 -0.47471 -0.46874 -0.45544 -0.45410 -0.44296 -0.43446 -0.42290 -0.41681 -0.41059 -0.40708 -0.40489 -0.39890 -0.39741 -0.39290 -0.39047 -0.38771 -0.38647 -0.37760 -0.37178 -0.36557 -0.36118 -0.36023 -0.35256 -0.34785 -0.34411 -0.33506 -0.33022 -0.32427 -0.31853 -0.31756 -0.31064 -0.30567 -0.30013 -0.29767 -0.29165 -0.28923 -0.27695 -0.25762 -0.23799 -0.23444 -0.22839 -0.21929 -0.20743 -0.19630 -0.17310 -0.15657</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.07383 -0.04630 -0.03826 -0.02418 0.00556 0.04233 0.06090 0.06386 0.07408 0.07592 0.08293 0.09124 0.09534 0.09770 0.10749 0.11129 0.11396 0.11821 0.12322 0.12753 0.12914 0.13453 0.13835 0.14456 0.14659 0.15050 0.15164 0.15570 0.15865 0.16053 0.16130 0.16471 0.16722 0.17337 0.17562 0.18260 0.18589 0.18695 0.19056 0.19795 0.20190 0.20500 0.20854 0.21714 0.21896 0.22128 0.22666 0.23200 0.23824 0.24283 0.24352 0.25406 0.25834 0.26316 0.26516 0.27121 0.27296 0.27569 0.28011 0.28282 0.28678 0.29041 0.29634 0.30130 0.30352 0.30633 0.31385 0.32232 0.32552 0.33476 0.34043 0.34261 0.34509 0.35165 0.35395 0.36043 0.36321 0.37011 0.37244 0.37406 0.37751 0.37982 0.38782 0.38947 0.39170 0.39564 0.40129 0.40805 0.41077 0.41787 0.42137 0.42445 0.42882 0.43322 0.43962 0.44612 0.45003 0.45500 0.45890 0.47344 0.47607 0.48676 0.48773 0.49589 0.50777 0.51179 0.51698 0.52176 0.52463 0.53222 0.54569 0.55187 0.55792 0.56756 0.58822 0.60358 0.60824 0.62129 0.62945 0.63255 0.63810 0.64422 0.65685 0.65779 0.66399 0.66563 0.67137 0.68899 0.69903 0.70891 0.71949 0.72398 0.73411 0.74969 0.75781 0.77986 0.78822 0.82351 0.83470 0.85350 0.85440 0.87424 0.88330 0.88929 0.89478 0.90353 0.90647 0.91071 0.92485 0.93797 0.95245 0.95578 0.96148 0.96787 0.97272 0.97933 0.98594 0.99919 1.00517 1.02886 1.03902 1.04192 1.05142 1.05749 1.06092 1.07010 1.07933 1.08304 1.09724 1.10231 1.12275 1.12795 1.14371 1.15148 1.16412 1.17095 1.17305 1.17845 1.18470 1.19073 1.20249 1.21289 1.21667 1.23350 1.23730 1.26170 1.27525 1.27909 1.30695 1.34102 1.37507 1.39393 1.40575 1.41693 1.46899 1.49262 1.50127 1.53370 1.61625 1.78722 1.86307 1.97061 22.26685 22.31926 22.49675 22.50112 22.50814 22.53187 22.56764 22.57048 22.58285 22.61371 22.62723 22.64337 22.65708 22.65921 22.67655 22.68845 22.68925 22.72905 22.75009 22.78532 22.79293 22.85081 31.48327 31.56625 31.58144 41.57651 41.62421 53.00244</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  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">0.2233 -0.6327 -2.7378</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8188</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-185.9635 -159.8559 -160.1769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9263 -2.6010 -10.8780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2980 8.8095 8.4885 6.9263 -2.6010 -10.8780</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-218.9334 -59.5866 -19.0480 2.6173 -53.6368 -175.7666 -77.1042 1.6653 5.8069 1.1281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14306.2501 -3312.5335 -2176.8935 -416.3819 -750.5377 -15.1574 -63.1022 -161.5430 -5.0483 -2726.9050 -2867.5230 -953.8218 -339.2052 35.3668 -122.1677</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-5.8860"
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                                 z3="2.733121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.533559"
                                 y3="-0.512575"
                                 z3="-1.012403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.232642"
                                 y3="1.856048"
                                 z3="-1.951156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.110909"
                                 y3="0.027298"
                                 z3="-0.763947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.011061"
                                 y3="-2.245261"
                                 z3="0.077998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="6.252233"
                                 y3="1.635931"
                                 z3="3.389834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.940683"
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.429436"
                                 z3="1.13309">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.115361"
                                 z3="-2.723496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.29732"
                                 z3="-0.399297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.311533"
                                 y3="-1.480321"
                                 z3="-0.435311">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.376794"
                                 y3="1.401937"
                                 z3="1.937346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.912788"
                                 y3="0.939163"
                                 z3="-1.419421">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-0.400475"
                                 z3="-0.948109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.49523"
                                 y3="0.762446"
                                 z3="-1.456862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.820034"
                                 y3="-2.749335"
                                 z3="0.055453">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.112255"
                                 y3="-3.686706"
                                 z3="0.529984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.29161"
                                 y3="-3.115431"
                                 z3="0.070664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.507445"
                                 y3="-3.407628"
                                 z3="0.531637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.314646"
                                 y3="0.151893"
                                 z3="-0.032475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.14073"
                                 y3="1.595214"
                                 z3="-3.089473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-2.767428"
                                 y3="0.911732"
                                 z3="1.026949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.714168"
                                 y3="-0.001751"
                                 z3="-0.172575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.633877"
                                 y3="1.525147"
                                 z3="1.958206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.582372"
                                 y3="0.61134"
                                 z3="0.754669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.020441"
                                 y3="1.362773"
                                 z3="1.802211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.384826"
                                 y3="2.094807"
                                 z3="-0.970523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.782623"
                                 y3="0.211074"
                                 z3="-0.52943">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.915587"
                                 y3="1.959809"
                                 z3="-0.798494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="4.557683"
                                 y3="2.414807"
                                 z3="1.279316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.35504"
                                 y3="0.671265"
                                 z3="1.550147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.549156"
                                 y3="-0.823371"
                                 z3="-0.388119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.843995"
                                 y3="0.237027"
                                 z3="-2.97521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.281269"
                                 y3="1.041916"
                                 z3="-3.297831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.757194"
                                 y3="2.025856"
                                 z3="-3.050585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.871525"
                                 y3="0.421233"
                                 z3="1.791263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.070864"
                                 y3="2.161811"
                                 z3="1.526728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.31009"
                                 y3="1.870911"
                                 z3="-1.827867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.237424"
                                 y3="-4.655031"
                                 z3="0.903123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.864543"
                                 y3="-2.474229"
                                 z3="0.76476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.75195"
                                 y3="-2.987685"
                                 z3="-0.923253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.418821"
                                 y3="-4.163767"
                                 z3="0.391468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.225886"
                                 y3="-4.14593"
                                 z3="0.905207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.726317"
                                 y3="0.908149"
                                 z3="3.884587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.915619"
                                 y3="2.573007"
                                 z3="3.633829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.901166"
                                 y3="0.838369"
                                 z3="-2.834155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.557159"
                                 y3="1.260119"
                                 z3="-3.968332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.616857"
                                 y3="2.564362"
                                 z3="-3.301005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.684536"
                                 y3="1.031127"
                                 z3="1.11817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.105469"
                                 y3="-0.598624"
                                 z3="-1.001594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.242747"
                                 y3="2.122813"
                                 z3="2.786538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.668253"
                                 y3="0.511264"
                                 z3="0.671707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 F 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.2527031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2403594 0.0835762 0.0807279</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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 24310 NPrTT= 123922 LenC2= 19573 LenP2D= 58926.</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= 332 RedAO= T EigKep= 1.48D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 309 310 310 310 310 MxSgAt= 54 MxSgA2= 54.</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">-1266.34237541347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.51204626384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169670850376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.77580245645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263756192604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.78382125794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008018801488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79577968968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011958431745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79718549813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001405808444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79745154897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266050843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79747818858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026639608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79741553595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062652629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743069918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015163234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79742531864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005380545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743190878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006590139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743205855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743205945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743205966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743205975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.79743205982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-1266.79743206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.262734454984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.180663694505e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.038854863733e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353314 IEndB=      353314 NGot=   939524096 MDV=   939297979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297979 LenY=   939187314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.78520681e-02 -2.48914835e-01 -1.07713120e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">9 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029748482 0.033705075 0.027230265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029278499 -0.021818924 -0.022427079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018439596 0.028420019 0.014698228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010055506 -0.008964050 0.011769267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023373330 -0.019681753 0.009177276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007346233 0.000365590 0.014444135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010469066 -0.001100667 -0.008326266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183351 -0.004916259 0.004935320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005274571 0.001247031 -0.015260699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015673932 0.038393626 -0.013973602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003898543 0.008707943 -0.011573462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175706 -0.002420092 -0.000887304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019108215 0.003682370 -0.003081827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006198731 0.001475258 -0.000221043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016095439 0.001931639 0.002165109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015458535 0.016188004 -0.001934693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014827973 -0.018816982 0.003206942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022074575 -0.031514886 0.010646403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008833659 -0.000886032 -0.000325928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007671842 -0.009210307 -0.000630009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040777490 0.007256128 0.000994630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388900 -0.001318613 -0.001151848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004676585 0.000000753 -0.014963864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651329 0.004027435 0.019703979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013246197 0.000918244 -0.008663464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710364 0.004182398 0.013002761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012075330 0.004497944 -0.004558909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026130582 -0.028375723 -0.023119154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008511095 0.003133244 0.003196037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004777447 -0.005527186 -0.004333346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280242 0.004982824 -0.003225740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720381 0.005413428 0.004240824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003748974 -0.005353979 0.002111096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266129 -0.007307253 0.004386381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844523 -0.004546055 -0.000099854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006902046 -0.001127834 -0.000862583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003082607 0.006391021 -0.003970302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497136 -0.004852867 -0.002820159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108157 0.005593562 -0.002520285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162142 0.002844068 -0.001022727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968232 -0.004162958 0.001209087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007772200 0.006368005 -0.001522101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006430853 0.006588830 -0.001961007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004228156 -0.005785704 0.003378919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005604261 -0.005438228 0.002653857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834955 -0.011152282 0.005628907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958064 0.010860585 0.005923526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449480 -0.008024488 -0.004191833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007095991 -0.000104171 -0.007096823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155338 0.004675397 0.001762676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006147747 -0.002684041 -0.000974900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907347 -0.002121560 -0.005177370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385573 0.002111748 0.005994172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005267177 0.003250723 -0.001581619</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040777490</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011274641</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">-1266.84217190614</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84226044505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088538911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84225827439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002170656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84226391525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005640856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84249863961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234724364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250679956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008159955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84249944140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007358164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250751840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008076996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250785303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250785329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250785340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84250785340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1266.84250785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.260602998045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.061474610993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980630773311e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353314 IEndB=      353314 NGot=   939524096 MDV=   939297979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297979 LenY=   939187314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-24.267755 -18.803447 -18.782357 -14.007581 -14.002232 -13.967577 -9.985533 -9.973510 -9.966853 -9.956616 -9.952809 -9.944208 -9.943531 -9.939468 -9.936374 -9.935859 -9.932104 -9.921844 -9.920832 -9.919068 -9.917796 -9.917059 -9.911614 -9.901632 -9.900849 -9.892766 -9.889898 -9.888317 -1.094990 -0.985265 -0.952904 -0.879639 -0.849862 -0.793850 -0.792371 -0.769468 -0.747465 -0.720635 -0.695973 -0.691252 -0.688183 -0.670996 -0.650599 -0.645643 -0.624498 -0.602453 -0.587863 -0.574971 -0.566652 -0.558261 -0.543905 -0.529308 -0.523586 -0.499950 -0.481482 -0.476443 -0.466826 -0.463191 -0.448509 -0.445516 -0.436589 -0.428926 -0.415102 -0.411177 -0.408958 -0.401901 -0.394218 -0.393157 -0.391604 -0.387346 -0.385728 -0.384647 -0.379060 -0.371862 -0.366136 -0.363945 -0.358017 -0.354063 -0.351106 -0.348682 -0.348326 -0.334689 -0.327283 -0.325962 -0.322398 -0.318949 -0.307406 -0.305265 -0.301571 -0.297442 -0.289415 -0.285933 -0.279747 -0.266662 -0.244365 -0.239330 -0.233335 -0.217642 -0.209163 -0.198537 -0.170300 -0.164246 -0.077420 -0.053510 -0.047701 -0.031874 -0.007123 0.033626 0.041596 0.050991 0.062375 0.064992 0.077136 0.085628 0.091100 0.097063 0.099523 0.106457 0.108062 0.116173 0.120552 0.123806 0.125205 0.129618 0.133595 0.134481 0.137304 0.141538 0.145858 0.147844 0.151090 0.154619 0.157629 0.160235 0.162350 0.163893 0.167859 0.174906 0.177643 0.178344 0.182900 0.185659 0.190976 0.194753 0.202063 0.205728 0.208445 0.213832 0.218190 0.225726 0.227235 0.234669 0.235709 0.237457 0.242778 0.246075 0.254235 0.257216 0.258987 0.269695 0.275315 0.276979 0.280480 0.284699 0.291393 0.296550 0.300071 0.304781 0.306584 0.309876 0.313859 0.318058 0.327848 0.331519 0.334243 0.337386 0.342847 0.343677 0.350541 0.357657 0.359839 0.362704 0.366145 0.367905 0.377777 0.381116 0.381882 0.386578 0.389597 0.396349 0.398807 0.404040 0.406347 0.413630 0.415626 0.421767 0.426623 0.431443 0.432406 0.441819 0.452147 0.457896 0.465195 0.467022 0.468702 0.482288 0.491441 0.494810 0.500740 0.507418 0.508978 0.515944 0.521897 0.531674 0.544745 0.558743 0.575828 0.580962 0.586317 0.592734 0.602493 0.607438 0.615983 0.620363 0.623200 0.637073 0.640645 0.649641 0.654988 0.676609 0.699643 0.706688 0.714150 0.722401 0.733901 0.744930 0.753590 0.773217 0.786445 0.796605 0.827433 0.844609 0.852754 0.877121 0.886017 0.888606 0.892352 0.898885 0.901146 0.910915 0.916120 0.926279 0.932106 0.944431 0.948944 0.954741 0.968133 0.975086 0.977954 0.982429 0.995674 1.001925 1.009732 1.018977 1.027151 1.037486 1.041324 1.056210 1.085303 1.089864 1.092666 1.098920 1.110836 1.112250 1.125114 1.129776 1.140197 1.148824 1.158106 1.161293 1.172301 1.181380 1.186637 1.198899 1.207235 1.216017 1.222433 1.248390 1.262864 1.276196 1.292658 1.313036 1.356708 1.370554 1.375594 1.400361 1.415104 1.472575 1.503337 1.531756 1.605961 1.765577 1.850346 1.945888 22.253289 22.305016 22.485083 22.487529 22.496485 22.530231 22.560549 22.564719 22.579154 22.603693 22.608089 22.631191 22.644051 22.647964 22.656562 22.675959 22.679105 22.699100 22.721348 22.752737 22.757235 22.801304 31.473867 31.545338 31.581489 41.562932 41.603729 52.997127</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">37.168043 29.115675 29.117062 22.044704 22.045560 22.050012 15.957705 15.956922 15.955118 15.954486 15.954454 15.960048 15.952662 15.958441 15.955000 15.955634 15.953100 15.954950 15.954776 15.954689 15.954487 15.960078 15.953665 15.957292 15.952830 15.955233 15.957504 15.956262 3.673521 2.491222 2.581404 1.790592 1.863046 1.758216 1.599858 1.663741 1.559166 1.561250 1.635245 1.706808 1.802731 1.552376 1.731369 1.554036 1.669914 1.497187 1.562353 1.499987 1.704363 1.750140 1.538124 1.271293 1.554704 1.475566 1.705906 1.782680 1.386959 1.759267 1.131683 1.582872 1.451164 1.374869 1.279790 1.274677 1.449435 1.301222 1.188143 1.198338 1.234181 1.668155 1.353454 1.494964 1.314266 1.309271 1.514539 1.362915 1.132288 1.730330 1.571324 1.338564 1.449848 1.420790 1.164526 1.757138 1.386166 1.465703 1.920319 1.497632 1.868527 1.386970 1.484891 1.087844 1.920792 1.583856 1.661898 1.383302 1.374754 1.871390 1.823929 1.966788 1.685779 1.632796 1.648413 1.411925 1.487141 1.782811 1.841965 2.078535 1.832542 2.360405 1.210678 1.904375 1.132914 1.344429 1.596518 1.372193 1.290401 1.380270 1.519391 1.339072 1.496472 1.488433 1.467374 1.229243 1.531344 1.184504 1.333845 1.274215 1.420928 1.213695 1.414643 1.371753 1.372891 1.275929 1.274005 1.407927 1.223167 1.255544 1.292258 1.147350 1.494312 1.277654 1.449773 1.241648 1.422356 1.376345 1.091359 1.590138 1.381527 1.553946 1.934320 1.322562 1.524724 1.610669 1.992067 1.352058 1.593614 1.350279 1.653359 1.649731 1.453554 1.537541 1.236205 1.523518 1.466129 1.479483 1.248898 1.467566 1.905541 1.488992 1.640580 1.523301 2.233003 1.480372 2.114026 1.819234 2.096373 1.795242 1.716313 1.748328 1.924670 2.000317 1.877341 1.643349 1.615027 1.706488 1.884125 1.926423 1.701974 1.961757 1.961709 2.175617 2.060506 2.015670 2.008373 2.084115 2.017510 2.287083 2.087840 2.196452 2.194905 1.714968 1.993880 1.827846 2.210520 2.036814 2.224902 1.992760 1.959678 2.119370 2.179573 2.034409 2.304316 2.073959 2.019100 2.023307 2.102070 2.045353 2.607187 2.410816 2.812391 2.725261 2.888278 2.857409 2.726072 2.109195 2.072222 2.737591 2.071754 2.160019 2.272096 2.059027 2.082987 2.260635 2.335653 2.248069 2.263424 2.462776 2.422914 2.291083 2.427276 2.691943 2.657165 2.801025 2.713036 3.039838 2.752182 3.102461 2.936405 2.876598 2.807174 2.940998 2.826518 2.847081 3.196008 3.015400 2.690498 2.977884 2.991282 2.822852 2.910585 2.933749 3.023418 2.886062 2.730881 2.723359 2.857780 2.863994 2.861122 2.783642 2.742056 2.663189 2.986691 2.725676 2.684347 2.778011 2.769427 2.620787 2.723335 2.830164 2.766903 2.762735 2.754588 2.751700 2.762607 2.847693 2.886090 2.810532 2.957306 3.143481 3.066165 2.879549 2.927793 3.026225 2.936596 2.854613 2.926123 3.022280 2.951590 3.838949 4.054999 5.450751 5.603206 6.369693 57.407555 57.409491 57.411458 57.410591 57.407031 57.392367 57.408363 57.409623 57.409039 57.395993 57.411116 57.392531 57.394023 57.391891 57.402049 57.396411 57.377655 57.398912 57.401916 57.391356 57.383984 57.383015 80.073425 80.070504 80.069962 105.841181 105.837339 135.434625</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.260602998045D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10993.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 20:04:21 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">F O O N N N 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</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.07872648e-01 -4.57993189e-01 -8.86900382e-01</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8564717,6.5865983,1.2698734,8.4716966,1.8421827,-5.1490984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H26F1N3O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3078726 -0.4579932 -0.8869004</array>
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               </module>
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                        x3="1.7427057"
                        y3="-0.06168549"
                        z3="-0.87769782"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22173188"
                        y3="1.11536085"
                        z3="-2.72349647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12793478"
                        y3="-1.29732028"
                        z3="-0.39929722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31153325"
                        y3="-1.48032125"
                        z3="-0.43531098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.37679443"
                        y3="1.4019373"
                        z3="1.93734611"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.91278796"
                        y3="0.93916298"
                        z3="-1.41942145"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10930592"
                        y3="-0.40047479"
                        z3="-0.94810885"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.49523047"
                        y3="0.76244577"
                        z3="-1.45686205"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.82003384"
                        y3="-2.74933458"
                        z3="0.05545319"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.11225526"
                        y3="-3.68670612"
                        z3="0.52998392"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.29161018"
                        y3="-3.1154307"
                        z3="0.07066431"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.50744459"
                        y3="-3.40762846"
                        z3="0.53163745"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.31464611"
                        y3="0.15189255"
                        z3="-0.0324747"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.14072993"
                        y3="1.59521351"
                        z3="-3.0894729"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.76742762"
                        y3="0.91173228"
                        z3="1.02694947"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.71416753"
                        y3="-0.00175068"
                        z3="-0.17257456"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.63387672"
                        y3="1.52514662"
                        z3="1.95820556"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.5823715"
                        y3="0.61133994"
                        z3="0.75466864"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.02044128"
                        y3="1.36277343"
                        z3="1.80221079"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38482566"
                        y3="2.09480681"
                        z3="-0.97052296"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.78262298"
                        y3="0.21107357"
                        z3="-0.5294301"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.91558698"
                        y3="1.95980932"
                        z3="-0.79849379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5576827"
                        y3="2.41480729"
                        z3="1.27931552"/>
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                        id="a33"
                        x3="4.35504014"
                        y3="0.67126498"
                        z3="1.55014732"/>
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                        x3="3.54915579"
                        y3="-0.82337052"
                        z3="-0.38811942"/>
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                        id="a35"
                        x3="4.84399495"
                        y3="0.23702692"
                        z3="-2.97521043"/>
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                        id="a36"
                        x3="3.2812694"
                        y3="1.04191564"
                        z3="-3.29783099"/>
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                        id="a37"
                        x3="4.7571937"
                        y3="2.0258564"
                        z3="-3.05058498"/>
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                        id="a38"
                        x3="6.87152509"
                        y3="0.42123307"
                        z3="1.79126316"/>
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                        id="a39"
                        x3="7.07086407"
                        y3="2.16181057"
                        z3="1.52672793"/>
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                        id="a40"
                        x3="1.31008971"
                        y3="1.87091117"
                        z3="-1.82786661"/>
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                        id="a41"
                        x3="-0.23742425"
                        y3="-4.65503133"
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                        id="a42"
                        x3="-2.86454347"
                        y3="-2.47422919"
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                        id="a43"
                        x3="-2.75194977"
                        y3="-2.98768529"
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                        id="a44"
                        x3="-2.41882075"
                        y3="-4.16376668"
                        z3="0.39146774"/>
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                        id="a45"
                        x3="2.22588624"
                        y3="-4.14592951"
                        z3="0.90520715"/>
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                        id="a46"
                        x3="5.72631748"
                        y3="0.90814945"
                        z3="3.88458733"/>
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                        id="a47"
                        x3="5.91561874"
                        y3="2.57300692"
                        z3="3.63382937"/>
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                        id="a48"
                        x3="-2.90116563"
                        y3="0.83836927"
                        z3="-2.83415463"/>
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                        id="a49"
                        x3="-1.55715918"
                        y3="1.26011926"
                        z3="-3.96833182"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.61685655"
                        y3="2.56436155"
                        z3="-3.30100513"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.68453641"
                        y3="1.03112706"
                        z3="1.1181699"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.10546918"
                        y3="-0.59862394"
                        z3="-1.00159394"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.24274709"
                        y3="2.12281258"
                        z3="2.78653799"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.66825302"
                        y3="0.51126358"
                        z3="0.67170697"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.2527031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133354</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26FN3O2)]</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="-5.8860"
                        y3="1.97872"
                        z3="2.73312"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53356"
                        y3="-0.51258"
                        z3="-1.0124"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.23264"
                        y3="1.85605"
                        z3="-1.95116"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.11091"
                        y3="0.0273"
                        z3="-0.76395"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.01106"
                        y3="-2.24526"
                        z3="0.0780"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.25223"
                        y3="1.63593"
                        z3="3.38983"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.94068"
                        y3="1.16064"
                        z3="-1.19872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.25401"
                        y3="1.17693"
                        z3="-0.37727"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.04798"
                        y3="1.42944"
                        z3="1.13309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74271"
                        y3="-0.06169"
                        z3="-0.8777"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22173"
                        y3="1.11536"
                        z3="-2.7235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12794"
                        y3="-1.29732"
                        z3="-0.3993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31153"
                        y3="-1.48032"
                        z3="-0.43531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.37679"
                        y3="1.40194"
                        z3="1.93735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.91279"
                        y3="0.93916"
                        z3="-1.41942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10931"
                        y3="-0.40048"
                        z3="-0.94811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.49523"
                        y3="0.76245"
                        z3="-1.45686"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.82003"
                        y3="-2.74934"
                        z3="0.05545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.11226"
                        y3="-3.68671"
                        z3="0.52998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.29161"
                        y3="-3.11543"
                        z3="0.07066"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.50745"
                        y3="-3.40763"
                        z3="0.53164"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.31465"
                        y3="0.15189"
                        z3="-0.03248"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.14073"
                        y3="1.59521"
                        z3="-3.08947"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.76743"
                        y3="0.91173"
                        z3="1.02695"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.71417"
                        y3="-0.00175"
                        z3="-0.17258"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.63388"
                        y3="1.52515"
                        z3="1.95821"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.58237"
                        y3="0.61134"
                        z3="0.75467"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.02044"
                        y3="1.36277"
                        z3="1.80221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38483"
                        y3="2.09481"
                        z3="-0.97052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.78262"
                        y3="0.21107"
                        z3="-0.52943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.91559"
                        y3="1.95981"
                        z3="-0.79849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55768"
                        y3="2.41481"
                        z3="1.27932"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.35504"
                        y3="0.67127"
                        z3="1.55015"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.54916"
                        y3="-0.82337"
                        z3="-0.38812"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8440"
                        y3="0.23703"
                        z3="-2.97521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.28127"
                        y3="1.04192"
                        z3="-3.29783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.75719"
                        y3="2.02586"
                        z3="-3.05058"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.87153"
                        y3="0.42123"
                        z3="1.79126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.07086"
                        y3="2.16181"
                        z3="1.52673"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.31009"
                        y3="1.87091"
                        z3="-1.82787"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.23742"
                        y3="-4.65503"
                        z3="0.90312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.86454"
                        y3="-2.47423"
                        z3="0.76476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.75195"
                        y3="-2.98769"
                        z3="-0.92325"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.41882"
                        y3="-4.16377"
                        z3="0.39147"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.22589"
                        y3="-4.14593"
                        z3="0.90521"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.72632"
                        y3="0.90815"
                        z3="3.88459"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.91562"
                        y3="2.57301"
                        z3="3.63383"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.90117"
                        y3="0.83837"
                        z3="-2.83416"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.55716"
                        y3="1.26012"
                        z3="-3.96833"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.61686"
                        y3="2.56436"
                        z3="-3.3010"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.68454"
                        y3="1.03113"
                        z3="1.11817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.10547"
                        y3="-0.59862"
                        z3="-1.00159"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.24275"
                        y3="2.12281"
                        z3="2.78654"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.66825"
                        y3="0.51126"
                        z3="0.67171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 F 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.2527031999997</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/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/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-2713.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=000133354-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000133354</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">19 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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">0.000394 0.000074 0.106629 0.023427</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">-2.709338e-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">2553.3982991091</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H26FN3O2</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="-5.951726"
                                 y3="-2.872571"
                                 z3="-1.848983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.651142"
                                 y3="0.802649"
                                 z3="0.810577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.242604"
                                 y3="-1.092919"
                                 z3="2.425154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.006551"
                                 y3="0.40289"
                                 z3="0.601021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.804126"
                                 y3="2.245483"
                                 z3="-0.896339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.152436"
                                 y3="-2.348589"
                                 z3="-2.897877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.88743"
                                 y3="-0.501716"
                                 z3="1.354509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.188822"
                                 y3="-0.736806"
                                 z3="0.547669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.972234"
                                 y3="-1.46834"
                                 z3="-0.79596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.637578"
                                 y3="0.477369"
                                 z3="0.715928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.187543"
                                 y3="0.040889"
                                 z3="2.776303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.966764"
                                 y3="1.472026"
                                 z3="-0.1173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.478289"
                                 y3="1.608068"
                                 z3="-0.104288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.287569"
                                 y3="-1.655938"
                                 z3="-1.600971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.856409"
                                 y3="-0.323638"
                                 z3="1.571549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.22455"
                                 y3="0.724093"
                                 z3="0.748445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.556949"
                                 y3="-0.19202"
                                 z3="1.587105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.044453"
                                 y3="2.633933"
                                 z3="-0.962705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.157506"
                                 y3="3.39994"
                                 z3="-1.737022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.529699"
                                 y3="2.92568"
                                 z3="-1.056084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.247671"
                                 y3="3.18253"
                                 z3="-1.685526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.418237"
                                 y3="-0.167636"
                                 z3="0.116324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.144619"
                                 y3="-0.510827"
                                 z3="3.442976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.855487"
                                 y3="-1.208781"
                                 z3="-0.657311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.820749"
                                 y3="-0.024557"
                                 z3="0.236257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.709256"
                                 y3="-2.117994"
                                 z3="-1.319627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.676229"
                                 y3="-0.932233"
                                 z3="-0.422317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.098954"
                                 y3="-1.961105"
                                 z3="-1.187784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.366694"
                                 y3="-1.477899"
                                 z3="1.452623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.680001"
                                 y3="0.24399"
                                 z3="0.368117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.887295"
                                 y3="-1.319823"
                                 z3="1.180316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.52021"
                                 y3="-2.4644"
                                 z3="-0.605528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.243486"
                                 y3="-0.908427"
                                 z3="-1.415914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.404782"
                                 y3="1.101869"
                                 z3="-0.039125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.777208"
                                 y3="0.974043"
                                 z3="2.716633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.252937"
                                 y3="0.263227"
                                 z3="3.321099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.763873"
                                 y3="-0.697423"
                                 z3="3.36405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.744214"
                                 y3="-0.664191"
                                 z3="-1.790157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.01743"
                                 y3="-2.219495"
                                 z3="-0.986597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.296694"
                                 y3="-1.060579"
                                 z3="2.246751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.551201"
                                 y3="4.184457"
                                 z3="-2.391773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.085806"
                                 y3="2.076357"
                                 z3="-1.492612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.970665"
                                 y3="3.108784"
                                 z3="-0.062039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.703639"
                                 y3="3.810267"
                                 z3="-1.692761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.930416"
                                 y3="3.785383"
                                 z3="-2.294812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.590705"
                                 y3="-1.836762"
                                 z3="-3.58601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.85064"
                                 y3="-3.325182"
                                 z3="-2.81952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.938509"
                                 y3="0.09755"
                                 z3="2.978345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.562942"
                                 y3="0.108594"
                                 z3="4.152346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.578184"
                                 y3="-1.376028"
                                 z3="3.966559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.770023"
                                 y3="-1.314449"
                                 z3="-0.733678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.22433"
                                 y3="0.79357"
                                 z3="0.839944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.305804"
                                 y3="-2.936656"
                                 z3="-1.922405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.764013"
                                 y3="-0.847602"
                                 z3="-0.347496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 F 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.2527031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,23,9,8,26,27,24,25,19,14,21,15,18,7,28,22,10,17,13,12,16,1,6,5,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:54FOONN2NCCCC3CC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s4;s7;s5s10;s12;s6s9;s10;s2s13;s3s15s16;s13;s18;s18;s5s19;s2;s3;s22;s22;s24;s25;s1s26s27;s7;s8;s8;s9;s9;s4;s11;s11;s11;s14;s14;s15;s19;s20;s20;s20;s21;s6;s6;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2403594 0.0835762 0.0807279</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= 24310 NPrTT= 123922 LenC2= 19573 LenP2D= 58926.</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= 332 RedAO= T EigKep= 1.48D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 309 309 310 310 310 MxSgAt= 54 MxSgA2= 54.</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">-1266.42641559277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.58083460378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154419011015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.80872538871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227890784930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.80148819745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007237191260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.83407115310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032582955654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84169992240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007628769296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84230166635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000601743950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84233771077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036044415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84234542957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007718805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84244340500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097975427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245614867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012743669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245431351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001835160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245645670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002143192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245649224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245649546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245649570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245649563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1266.84245649564</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">-1266.84245650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.260603229506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.061475042348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980631057238e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353866 IEndB=      353866 NGot=   939524096 MDV=   939297427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297427 LenY=   939186762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 939523220 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 8.27D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 3.20D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 8.20D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 3.28D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 6.34D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 6.73D-12 2.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 4.72D-15 5.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 767 with 165 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 285.17 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">369.802 6.547 248.935 4.792 -30.722 236.787</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.005 6.914 485.236 -10.154 -86.794 429.963</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">PT10788.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 20:49:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-24.26776 -18.80343 -18.78235 -14.00759 -14.00223 -13.96759 -9.98553 -9.97351 -9.96686 -9.95662 -9.95281 -9.94420 -9.94352 -9.93947 -9.93637 -9.93585 -9.93210 -9.92185 -9.92083 -9.91907 -9.91780 -9.91706 -9.91161 -9.90162 -9.90085 -9.89276 -9.88989 -9.88831 -1.09499 -0.98526 -0.95290 -0.87964 -0.84986 -0.79385 -0.79237 -0.76947 -0.74746 -0.72063 -0.69597 -0.69125 -0.68818 -0.67099 -0.65060 -0.64564 -0.62450 -0.60245 -0.58786 -0.57497 -0.56665 -0.55826 -0.54390 -0.52930 -0.52359 -0.49995 -0.48148 -0.47644 -0.46682 -0.46319 -0.44851 -0.44552 -0.43659 -0.42892 -0.41510 -0.41118 -0.40896 -0.40190 -0.39422 -0.39315 -0.39160 -0.38735 -0.38573 -0.38465 -0.37906 -0.37186 -0.36614 -0.36394 -0.35801 -0.35406 -0.35110 -0.34868 -0.34832 -0.33469 -0.32728 -0.32596 -0.32240 -0.31895 -0.30741 -0.30527 -0.30157 -0.29744 -0.28941 -0.28593 -0.27974 -0.26666 -0.24436 -0.23933 -0.23333 -0.21764 -0.20916 -0.19854 -0.17031 -0.16424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.07742 -0.05351 -0.04770 -0.03188 -0.00712 0.03364 0.04160 0.05099 0.06238 0.06500 0.07714 0.08563 0.09110 0.09707 0.09953 0.10646 0.10806 0.11618 0.12055 0.12381 0.12521 0.12962 0.13359 0.13448 0.13731 0.14154 0.14586 0.14785 0.15109 0.15463 0.15763 0.16023 0.16234 0.16389 0.16786 0.17492 0.17765 0.17835 0.18290 0.18566 0.19099 0.19476 0.20209 0.20573 0.20844 0.21383 0.21819 0.22572 0.22723 0.23467 0.23573 0.23746 0.24278 0.24608 0.25425 0.25725 0.25902 0.26972 0.27532 0.27699 0.28049 0.28471 0.29140 0.29655 0.30008 0.30478 0.30660 0.30989 0.31386 0.31807 0.32785 0.33155 0.33424 0.33738 0.34285 0.34369 0.35056 0.35766 0.35983 0.36272 0.36615 0.36790 0.37780 0.38112 0.38189 0.38659 0.38960 0.39636 0.39881 0.40404 0.40637 0.41364 0.41563 0.42178 0.42662 0.43144 0.43240 0.44182 0.45216 0.45787 0.46519 0.46702 0.46870 0.48230 0.49145 0.49482 0.50076 0.50742 0.50899 0.51595 0.52190 0.53166 0.54476 0.55873 0.57582 0.58093 0.58632 0.59272 0.60249 0.60742 0.61598 0.62034 0.62320 0.63706 0.64066 0.64963 0.65498 0.67661 0.69965 0.70668 0.71416 0.72240 0.73391 0.74492 0.75358 0.77323 0.78644 0.79660 0.82745 0.84462 0.85277 0.87711 0.88601 0.88861 0.89235 0.89888 0.90114 0.91093 0.91611 0.92629 0.93210 0.94443 0.94894 0.95475 0.96813 0.97509 0.97795 0.98242 0.99568 1.00192 1.00973 1.01898 1.02716 1.03748 1.04132 1.05623 1.08532 1.08987 1.09267 1.09892 1.11083 1.11225 1.12512 1.12978 1.14020 1.14883 1.15811 1.16128 1.17230 1.18141 1.18665 1.19890 1.20726 1.21602 1.22243 1.24839 1.26286 1.27619 1.29266 1.31303 1.35671 1.37056 1.37561 1.40037 1.41512 1.47258 1.50334 1.53176 1.60594 1.76559 1.85035 1.94588 22.25329 22.30502 22.48509 22.48753 22.49649 22.53023 22.56055 22.56472 22.57916 22.60369 22.60809 22.63120 22.64406 22.64797 22.65657 22.67596 22.67912 22.69910 22.72135 22.75274 22.75723 22.80131 31.47386 31.54534 31.58148 41.56294 41.60374 52.99713</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">F O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.211482 -0.319365 -0.289648 -0.424024 -0.056449 -0.546189 -0.009714 -0.435789 -0.354594 0.447609 -0.713339 -0.296754 0.326282 -0.410328 -0.620900 -0.088473 0.266805 0.327344 -0.343077 -0.790419 -0.393159 0.397785 -0.522951 -0.281242 -0.375389 -0.358323 -0.343522 0.307541 0.201996 0.194473 0.201685 0.186391 0.208628 0.327514 0.214397 0.237834 0.212005 0.206246 0.204395 0.268058 0.227983 0.248921 0.249322 0.214692 0.239913 0.263467 0.261556 0.254068 0.217573 0.233253 0.269911 0.257570 0.254069 0.255843</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 N N N 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">-0.211482 -0.319365 -0.289648 -0.096510 -0.056449 -0.021165 0.192281 -0.039631 0.040426 0.447609 -0.049103 -0.296754 0.326282 0.000313 -0.352842 -0.088473 0.266805 0.327344 -0.115094 -0.077485 -0.153246 0.397785 0.181943 -0.011331 -0.117818 -0.104254 -0.087680 0.307541</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">3.01247290e-01 7.28850220e-01 6.84851570e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69802071e+02 6.54739432e+00 2.48934545e+02 4.79210364e+00 -3.07219901e+01 2.36787414e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1112 -0.9098 0.0005 0.0007 0.0009 4.9013 12.4501 22.3692 23.6100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">11.8767 22.2519 23.6046 33.2099 35.8462 55.1525 61.2795 69.6270 79.9251 87.1275 96.0300 115.8605 125.2514 138.7622 152.8077 170.1489 193.3202 205.5856 210.8057 215.7204 239.0035 256.3137 261.2232 262.9750 284.8977 294.5555 307.0921 334.1257 359.8179 366.4993 375.2552 396.3752 414.3877 416.6834 430.4155 464.3572 479.4835 490.7410 501.3942 502.2205 526.9781 533.5421 578.4240 596.5397 611.3163 620.3641 647.3241 652.3838 674.6223 696.7299 697.4791 719.2417 728.8275 733.9680 796.0310 800.7969 801.6033 810.2055 823.9682 830.7758 843.2490 844.3062 858.6784 881.4245 904.3669 928.7362 943.5193 946.3998 948.6663 962.9635 977.6523 996.7088 1004.8343 1012.9628 1039.8298 1045.1842 1045.7964 1088.5874 1094.9575 1099.6188 1102.0809 1111.0626 1116.9934 1147.7568 1148.5104 1151.8851 1158.3946 1161.7569 1200.2389 1201.4826 1211.6418 1243.9947 1247.3999 1259.2922 1280.4163 1281.1545 1290.5345 1308.9418 1317.2465 1334.6677 1342.7368 1348.2360 1355.2777 1362.3335 1380.0954 1381.5318 1384.5017 1397.0085 1405.1749 1411.5396 1429.3718 1444.3401 1456.1609 1456.7624 1459.3810 1461.3761 1461.8895 1471.0827 1474.0653 1475.0098 1479.6028 1480.7202 1483.5576 1525.0521 1557.6802 1577.1569 1604.0649 1613.0233 1615.6938 1644.7077 2951.5491 2959.8309 2966.4934 2976.3386 2977.6923 2978.9910 2989.5888 3006.4821 3026.0248 3048.1907 3074.0123 3077.3498 3078.3321 3082.4961 3095.5951 3125.7013 3126.7199 3152.1810 3157.9345 3161.7603 3178.2687 3178.4622 3181.6318 3444.9919 3450.9907 3576.4887</array>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
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                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26FN3O2/c1-14-10-12-25-21-18(26-15(2)5-4-11-24)13-19(27-3)22(20(14)21)28-17-8-6-16(23)7-9-17/h6-10,12-13,15,26H,4-5,11,24H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
