<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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-HAMSI65</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">VFINDIK</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevB.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Apr-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">12-Aug-2010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RmPW1PW91</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#scf=xqc</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcfc,ts,noeigen)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">mpw1pw91/6-31+g(d,p)scrf=(solvent=water)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.12496"
                        y3="-0.43945"
                        z3="0.15403"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.08314"
                        y3="0.95204"
                        z3="-0.10372"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.21341"
                        y3="1.65871"
                        z3="-0.51307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.40096"
                        y3="0.95682"
                        z3="-0.66843"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.4605"
                        y3="-0.43312"
                        z3="-0.41493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.33433"
                        y3="-1.1344"
                        z3="-0.00559"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80713"
                        y3="-0.84062"
                        z3="0.54005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01769"
                        y3="0.30654"
                        z3="0.51702"/>
                  <atom elementType="H"
                        id="a9"
                        x3="4.17567"
                        y3="2.7247"
                        z3="-0.70875"/>
                  <atom elementType="H"
                        id="a10"
                        x3="6.28436"
                        y3="1.49358"
                        z3="-0.9892"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.4139"
                        y3="-2.19984"
                        z3="0.18049"/>
                  <atom elementType="O"
                        id="a12"
                        x3="6.60361"
                        y3="-1.1683"
                        z3="-0.55163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.78246"
                        y3="-0.51347"
                        z3="-0.98611"/>
                  <atom elementType="H"
                        id="a14"
                        x3="8.09289"
                        y3="0.26417"
                        z3="-0.28071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="8.55161"
                        y3="-1.28302"
                        z3="-1.03117"/>
                  <atom elementType="H"
                        id="a16"
                        x3="7.65312"
                        y3="-0.07494"
                        z3="-1.98091"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.8029"
                        y3="1.37478"
                        z3="0.12669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.44679"
                        y3="2.28549"
                        z3="-0.10933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.39688"
                        y3="-2.25602"
                        z3="0.80449"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24934"
                        y3="-2.9148"
                        z3="0.61814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.13199"
                        y3="-2.41349"
                        z3="1.85718"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.24599"
                        y3="-2.70251"
                        z3="-0.09344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.51104"
                        y3="-2.54822"
                        z3="-1.14335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.05535"
                        y3="-3.77112"
                        z3="0.04093"/>
                  <atom elementType="N"
                        id="a25"
                        x3="-1.0114"
                        y3="-2.01315"
                        z3="0.1622"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.20634"
                        y3="-0.74576"
                        z3="-0.34523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.69468"
                        y3="-0.55729"
                        z3="-1.28511"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.45769"
                        y3="-0.08053"
                        z3="-0.1347"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.10912"
                        y3="-0.33171"
                        z3="1.15968"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.97713"
                        y3="-0.97725"
                        z3="0.91604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.51743"
                        y3="0.59805"
                        z3="1.56949"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.11196"
                        y3="-1.02646"
                        z3="2.07639"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.70546"
                        y3="-2.33687"
                        z3="1.4133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.57317"
                        y3="-2.97534"
                        z3="1.21298"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.02686"
                        y3="-2.89503"
                        z3="2.06332"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.11367"
                        y3="0.63046"
                        z3="-1.23133"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.39579"
                        y3="1.10482"
                        z3="-1.90638"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.53415"
                        y3="-0.25267"
                        z3="-1.80227"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.86572"
                        y3="1.93804"
                        z3="0.79326"/>
                  <atom elementType="O"
                        id="a40"
                        x3="-1.35257"
                        y3="2.55852"
                        z3="1.71335"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-0.62859"
                        y3="2.46556"
                        z3="-0.41209"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-0.9909"
                        y3="3.85037"
                        z3="-0.58993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.06913"
                        y3="3.95299"
                        z3="-0.48188"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.46915"
                        y3="4.46973"
                        z3="0.1402"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.67191"
                        y3="4.09861"
                        z3="-1.59939"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-0.85703"
                        y3="-0.13767"
                        z3="2.22396"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.06797"
                        y3="0.68221"
                        z3="2.91171"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.04114"
                        y3="-0.72129"
                        z3="2.65123"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.55006"
                        y3="-1.21917"
                        z3="3.05671"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.41651"
                        y3="0.48522"
                        z3="0.89087"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-4.31363"
                        y3="1.49664"
                        z3="-0.91185"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.05655"
                        y3="0.90002"
                        z3="-0.37092"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.76569"
                        y3="1.80805"
                        z3="-1.86052"/>
                  <atom elementType="O"
                        id="a54"
                        x3="-3.91982"
                        y3="2.62608"
                        z3="-0.14725"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.70642"
                        y3="3.1380"
                        z3="0.0677"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-3.1811"
                        y3="1.4274"
                        z3="3.78365"/>
                  <atom elementType="O"
                        id="a57"
                        x3="-3.98497"
                        y3="1.68946"
                        z3="2.84941"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.77646"
                        y3="2.31069"
                        z3="4.33254"/>
                  <atom elementType="O"
                        id="a59"
                        x3="-2.78272"
                        y3="0.30246"
                        z3="4.16871"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.88841"
                        y3="0.23409"
                        z3="5.12042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C23H29N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2558999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27N2O4.CH2O2/c1-27-16-3-4-20-18(11-16)17-5-7-24-12-14(6-8-25)9-15(13-24)10-19(21(17)23-20)22(26)28-2;2-1-3/h3-4,11-12,15,23,25H,5-10,13H2,1-2H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,42,4,3,19,36,22,51,29,46,6,26,33,28,32,5,7,1,50,2,8,39,17,25,54,40,12,41;56,59,57/CRV:3.3,4.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1;1.3,3.1/rA:60C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNC3HC3CHHCCHHCHHC3O1OCHHHCHHHC3CHHOHC3O1HOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s26;s28;s29;s29;s29;s25s32;s33;s33;s28;s36;s36;;s39;s39;s41;s42;s42;s42;s32;s46;s46;s32;s8s39s46;s36;s51;s51;s51;s54;;s56;s56;s56;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/truba/home/vfindik/g09/g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/truba/home/vfindik/g09/l1.exe /tmp/Gau-109733.inp -scrdir=/tmp/</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=56</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=50GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#scf=xqc opt=(calcfc,ts,noeigen) freq mpw1pw91/6-31+g(d,p) scrf=(solve</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</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=1,7=6,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=20/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,14=-1,18=20/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Molecule Name</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 12 13 13 13 17 18 19 19 19 22 22 22 25 25 26 26 26 28 28 29 29 29 31 32 32 32 33 33 36 36 36 39 39 39 41 42 42 42 46 46 46 47 49 51 51 51 54 56 56 56 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 6 7 3 17 4 9 5 10 6 12 11 8 19 17 50 13 14 15 16 18 41 20 21 22 23 24 25 26 33 27 28 50 29 36 30 31 32 57 33 46 49 34 35 37 38 51 40 41 50 42 43 44 45 47 48 50 59 59 52 53 54 55 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4158 1.4039 1.4306 1.3944 1.3678 1.3882 1.0845 1.4141 1.0823 1.3884 1.366 1.0845 1.3927 1.4972 1.3821 1.4929 1.4168 1.0948 1.089 1.0948 1.0059 2.1051 1.0934 1.0969 1.5265 1.0938 1.0938 1.4566 1.379 1.4669 1.0866 1.4327 1.915 1.4707 1.4623 1.1088 1.095 1.5223 1.7458 1.5238 1.5449 1.0909 1.0958 1.093 1.0936 1.1326 1.514 1.2118 1.3369 1.5238 1.4424 1.0885 1.0904 1.0874 1.0907 1.0903 1.536 2.1598 1.899 1.0957 1.096 1.4196 0.9628 1.26 1.1159 1.254 0.96</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 17 5 12 12 12 14 14 15 2 2 8 7 7 7 20 20 21 19 19 19 23 23 24 22 22 26 25 25 25 27 27 28 26 26 29 28 28 28 30 30 31 29 29 29 29 33 33 46 25 25 25 32 32 34 28 28 28 37 37 38 40 40 41 39 41 41 41 43 43 44 32 32 32 47 47 48 46 32 8 8 8 26 26 39 36 36 36 52 52 53 51 57 57 58 31 47 47 47 49 49 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 46 46 46 46 46 46 47 49 50 50 50 50 50 50 51 51 51 51 51 51 54 56 56 56 57 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">6 7 7 3 17 17 4 9 9 5 10 10 6 12 12 5 11 11 8 19 19 17 50 50 13 14 15 16 15 16 16 8 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 33 33 27 28 50 28 50 50 29 36 36 30 31 32 31 32 32 57 33 46 49 46 49 49 32 34 35 34 35 35 37 38 51 38 51 51 41 50 50 42 43 44 45 44 45 45 47 48 50 48 50 50 59 59 26 39 46 39 46 46 52 53 54 53 54 54 55 58 59 59 56 49 56 60 56 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">119.4236 107.3087 133.2658 121.8419 107.503 130.655 118.0363 121.527 120.4366 120.8586 118.729 120.4124 121.009 123.1134 115.8776 118.8305 122.0058 119.1638 106.6609 124.4144 128.7758 108.6196 129.7173 121.6033 118.571 111.5074 105.8885 111.4368 109.1677 109.5372 109.2027 109.9052 124.8648 124.3961 109.0184 111.8022 112.2849 105.388 108.1399 109.906 109.9178 110.1767 114.1525 107.3364 108.1132 106.88 119.4988 116.9809 116.7288 114.2754 119.7425 107.1547 117.2477 104.6329 88.1042 115.9062 120.4869 122.9816 104.6425 110.4583 108.5304 106.5379 112.2961 113.9778 154.825 107.7678 109.0903 111.0202 108.6396 110.2584 110.0 107.913 110.3249 109.0367 111.6768 110.2421 107.6275 112.2916 99.5241 118.3882 105.7092 113.7255 104.9653 123.6253 123.914 112.4361 116.4498 109.0923 110.035 105.0665 110.7306 111.1751 110.5844 109.6084 109.7144 112.5438 107.4557 107.3311 110.0335 112.8522 115.7136 99.0709 112.4132 116.3814 116.7397 100.4432 110.9584 109.2723 107.8659 110.4234 107.5995 110.819 110.7656 108.4581 115.5573 128.0921 116.3506 104.0458 72.7108 85.1687 132.6026 125.3065 122.4762 109.4712</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">6 6 7 7 2 2 7 7 2 2 6 6 1 1 17 17 1 1 3 3 2 2 9 9 3 3 10 10 4 4 12 12 4 6 1 1 19 19 1 1 1 8 8 8 7 7 50 50 7 7 7 17 17 17 5 5 5 7 7 7 20 20 20 21 21 21 19 19 23 23 24 24 22 22 22 33 33 33 22 22 22 26 26 26 25 25 27 27 50 50 25 25 25 27 27 27 28 28 28 26 26 26 36 36 36 26 26 26 29 29 29 28 30 32 28 28 28 30 30 30 31 31 31 29 29 29 29 46 46 46 49 49 49 29 29 29 33 33 33 49 49 49 29 33 46 28 28 28 37 37 37 38 38 38 40 50 40 40 40 41 41 41 39 39 39 32 48 50 32 32 32 47 47 47 48 48 48 46 46 46 32 32 32 36 52 53 58 59 57 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 41 41 41 46 46 46 46 46 46 46 46 46 46 46 46 47 47 47 49 49 49 51 51 51 56 56 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 12 12 8 8 8 8 19 19 19 19 19 19 17 17 17 17 50 50 50 50 50 50 13 13 13 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 33 33 33 28 28 28 28 28 28 50 50 50 50 50 50 50 50 50 29 29 29 29 29 29 36 36 36 36 36 36 31 31 31 32 32 32 32 32 32 32 32 32 57 33 33 33 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 49 49 49 51 51 51 51 51 51 51 51 51 41 41 50 50 50 50 50 50 42 42 42 47 47 47 50 50 50 50 50 50 50 50 50 59 59 59 59 59 59 54 54 54 57 57 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">3 17 3 17 5 11 5 11 8 19 8 19 4 9 4 9 8 18 8 18 5 10 5 10 6 12 6 12 1 11 1 11 13 13 17 50 17 50 20 21 22 20 21 22 2 18 2 18 26 39 46 26 39 46 14 15 16 23 24 25 23 24 25 23 24 25 26 33 26 33 26 33 27 28 50 27 28 50 32 34 35 32 34 35 29 36 29 36 29 36 8 39 46 8 39 46 8 39 46 30 31 32 30 31 32 37 38 51 37 38 51 57 57 57 33 46 49 33 46 49 33 46 49 56 25 34 35 25 34 35 25 34 35 47 48 50 47 48 50 47 48 50 59 59 59 52 53 54 52 53 54 52 53 54 42 42 8 26 46 8 26 46 43 44 45 59 59 59 8 26 39 8 26 39 8 26 39 49 56 60 47 56 60 55 55 55 31 31 47 49 60 47 49 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">-0.0421 -179.95 -179.6039 0.4882 -0.0499 179.9844 179.3755 -0.5902 -0.5139 175.3843 -179.9897 -4.0915 0.147 -179.9767 -179.9688 -0.0925 -0.2779 -170.1805 179.8253 9.9226 -0.1616 179.7814 179.9607 -0.0963 0.0737 -179.9352 -179.8683 0.1227 0.0347 -179.9985 -179.9569 0.0098 -0.9264 179.065 0.3505 -176.8201 -175.3086 7.5209 -2.0971 114.0182 -121.9091 172.8602 -71.0245 53.0482 -0.049 169.9112 177.3958 -12.6441 -59.4794 176.5536 47.0247 123.6692 -0.2979 -129.8268 61.903 -179.4709 -60.8408 55.0402 173.1272 -66.6203 -65.2819 52.8051 173.0576 -179.8398 -61.7527 58.4998 79.3134 -70.9015 -43.3364 166.4487 -158.6069 51.1781 31.2002 177.935 -84.2197 -178.5119 -31.7771 66.0682 132.6126 -105.1321 12.8647 -18.4353 103.82 -138.1832 35.6112 -135.5903 -178.6125 10.1861 -73.1108 115.6877 77.7528 -161.3978 -41.3893 -43.9346 76.9148 -163.0767 -161.6322 -40.7827 79.2257 -108.1201 137.5822 11.9557 62.8392 -51.4585 -177.085 -34.7587 76.6794 -170.4715 154.6818 -93.8801 18.969 -148.7615 98.1459 -26.2709 -60.0155 57.7632 179.1437 55.1729 172.9516 -65.668 176.4436 -65.7777 55.6028 30.2059 63.9279 -57.4916 -177.0887 -54.1413 -175.5608 64.842 -174.7551 63.8254 -55.7718 77.0306 -165.1996 -42.3282 -165.7413 -47.9716 74.8998 -44.968 72.8017 -164.3269 -72.7816 167.8581 48.0637 -54.0327 -170.728 68.1059 170.8547 54.1595 -67.0066 55.7918 -60.9035 177.9305 -0.2681 -178.5239 -123.6076 122.892 8.6669 54.6423 -58.8581 -173.0832 -63.7895 57.8739 176.9337 18.987 -100.1834 141.5019 -128.695 -23.0088 101.0835 110.6295 -143.6843 -19.5919 -6.0027 99.6835 -136.2242 0.5698 -128.7587 119.1092 -30.1396 40.6812 -160.0994 -177.8921 -56.668 62.6816 138.3191 -41.6488 96.6185 31.7904 -129.7 -83.3492 -148.1773 50.3323</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 236 out of a maximum of 360</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">Swaping is turned off.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.937968272e-09</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.16321446e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00023671 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="385">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 46 46 46 46 46 46 47 49 50 50 50 50 50 50 51 51 51 51 51 51 54 56 56 56 57 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">6 7 7 3 17 17 4 9 9 5 10 10 6 12 12 5 11 11 8 19 19 17 50 50 13 14 15 16 15 16 16 8 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 33 33 27 28 50 28 50 50 29 36 36 30 31 32 31 32 32 57 33 46 49 46 49 49 32 34 35 34 35 35 37 38 51 38 51 51 41 50 50 42 43 44 45 44 45 45 47 48 50 48 50 50 59 59 26 39 46 39 46 46 52 53 54 53 54 54 55 58 59 59 56 49 56 60 56 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">119.4286 107.3227 133.248 121.858 107.4253 130.7167 118.0277 121.5927 120.3795 120.8656 118.7149 120.4195 120.983 123.1637 115.8533 118.837 121.9233 119.2396 106.4868 125.3265 128.1816 109.1575 128.8274 121.9594 118.5565 111.4895 105.8919 111.469 109.1873 109.5151 109.1887 109.605 124.191 125.9676 108.9192 110.9776 113.553 105.2051 107.6935 110.0919 109.5623 109.3586 116.2484 106.9813 107.8505 106.4286 116.9007 116.4055 114.7968 110.9242 111.0989 111.7506 113.613 108.791 100.2232 113.7861 121.231 124.9808 107.4066 109.7138 109.5004 103.0867 112.4357 114.3486 142.2214 107.6528 109.5154 110.4242 108.1677 110.6392 110.3699 108.2802 110.2049 110.4025 111.0993 109.4867 107.3725 109.6963 102.0409 118.242 102.9766 112.3635 109.951 123.9498 124.5959 111.4479 116.4496 109.3339 110.1065 105.1279 110.4193 111.0699 110.6532 110.7025 109.3184 110.8379 107.6648 108.3646 109.8928 141.6355 113.7384 106.0207 109.6663 114.3972 111.9027 104.7155 110.0281 110.7641 108.3638 107.2484 107.8113 111.2595 111.3773 108.9734 123.5529 121.5692 114.8779 136.9668 39.111 111.7203 137.3599 90.8656 143.6643 110.7312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="193">6 6 7 7 2 2 7 7 2 2 6 6 1 1 17 17 1 1 3 3 2 2 9 9 3 3 10 10 4 4 12 12 4 6 1 1 19 19 1 1 1 8 8 8 7 7 50 50 7 7 7 17 17 17 5 5 5 7 7 7 20 20 20 21 21 21 19 19 23 23 24 24 22 22 22 33 33 33 22 22 22 26 26 26 25 25 27 27 50 50 25 25 25 27 27 27 28 28 28 26 26 26 36 36 36 26 26 26 29 29 29 28 30 32 28 28 28 30 30 30 31 31 31 29 29 29 29 46 46 46 49 49 49 29 29 29 33 33 33 49 49 49 29 33 46 28 28 28 37 37 37 38 38 38 40 50 40 40 40 41 41 41 39 39 39 32 48 50 32 32 32 47 47 47 48 48 48 46 46 46 32 32 32 36 52 53 58 59 57 57 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 41 41 41 46 46 46 46 46 46 46 46 46 46 46 46 47 47 47 49 49 49 51 51 51 56 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="193">2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 12 12 8 8 8 8 19 19 19 19 19 19 17 17 17 17 50 50 50 50 50 50 13 13 13 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 33 33 33 28 28 28 28 28 28 50 50 50 50 50 50 50 50 50 29 29 29 29 29 29 36 36 36 36 36 36 31 31 31 32 32 32 32 32 32 32 32 32 57 33 33 33 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 49 49 49 51 51 51 51 51 51 51 51 51 41 41 50 50 50 50 50 50 42 42 42 47 47 47 50 50 50 50 50 50 50 50 50 59 59 59 59 59 59 54 54 54 57 57 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="193">3 17 3 17 5 11 5 11 8 19 8 19 4 9 4 9 8 18 8 18 5 10 5 10 6 12 6 12 1 11 1 11 13 13 17 50 17 50 20 21 22 20 21 22 2 18 2 18 26 39 46 26 39 46 14 15 16 23 24 25 23 24 25 23 24 25 26 33 26 33 26 33 27 28 50 27 28 50 32 34 35 32 34 35 29 36 29 36 29 36 8 39 46 8 39 46 8 39 46 30 31 32 30 31 32 37 38 51 37 38 51 57 57 57 33 46 49 33 46 49 33 46 49 56 25 34 35 25 34 35 25 34 35 47 48 50 47 48 50 47 48 50 59 59 59 52 53 54 52 53 54 52 53 54 42 42 8 26 46 8 26 46 43 44 45 59 59 59 8 26 39 8 26 39 8 26 39 49 56 60 47 56 60 55 55 55 31 31 47 49 60 47 49</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="193">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.057709"
                                 y3="-0.341782"
                                 z3="0.119079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.853141"
                                 y3="1.046902"
                                 z3="0.303831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.918993"
                                 y3="1.938668"
                                 z3="0.418633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.207758"
                                 y3="1.428256"
                                 z3="0.343664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.430069"
                                 y3="0.043885"
                                 z3="0.159747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.367358"
                                 y3="-0.842497"
                                 z3="0.047593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.767728"
                                 y3="-0.954229"
                                 z3="0.0325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.830791"
                                 y3="0.065999"
                                 z3="0.177399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.756403"
                                 y3="3.001456"
                                 z3="0.560426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.043382"
                                 y3="2.110926"
                                 z3="0.427799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.572246"
                                 y3="-1.89816"
                                 z3="-0.092795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="6.67727"
                                 y3="-0.507622"
                                 z3="0.080909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.803193"
                                 y3="0.347904"
                                 z3="0.168203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="7.84125"
                                 y3="0.864096"
                                 z3="1.132971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="8.675594"
                                 y3="-0.296822"
                                 z3="0.072999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="7.809732"
                                 y3="1.084573"
                                 z3="-0.641703">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.262735"
                                 z3="0.338889">
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                                 y3="2.16791"
                                 z3="0.318791">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.537369"
                                 y3="-2.403924"
                                 z3="-0.262285">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.501543"
                                 y3="-2.890384"
                                 z3="-0.433005">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.094276"
                                 y3="-2.928209"
                                 z3="0.593237">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.673623"
                                 y3="-2.612097"
                                 z3="-1.50357">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.116811"
                                 y3="-2.091718"
                                 z3="-2.35747">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.628007"
                                 y3="-3.674997"
                                 z3="-1.757512">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="-0.70088"
                                 y3="-2.152888"
                                 z3="-1.357055">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.984184"
                                 y3="-0.808621"
                                 z3="-1.477293">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.329847"
                                 y3="-0.273511"
                                 z3="-2.16006">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.340052"
                                 y3="-0.35634"
                                 z3="-1.378305">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.19102"
                                 y3="-1.081155"
                                 z3="-0.422599">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.881602"
                                 y3="-1.674116"
                                 z3="-1.055869">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.812455"
                                 y3="-0.380281"
                                 z3="0.144601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.302712"
                                 y3="-1.962026"
                                 z3="0.444777">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.573143"
                                 y3="-2.934553"
                                 z3="-0.473929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.273222"
                                 y3="-3.535479"
                                 z3="-1.065091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.960633"
                                 y3="-3.622905"
                                 z3="0.113923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.864742"
                                 y3="0.62791"
                                 z3="-2.32402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.108431"
                                 y3="1.358338"
                                 z3="-2.624894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.019878"
                                 y3="-0.041449"
                                 z3="-3.224351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-1.299534"
                                 y3="1.351565"
                                 z3="0.484623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="-2.051391"
                                 y3="1.583816"
                                 z3="1.406223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.910044"
                                 y3="2.2722"
                                 z3="-0.403126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-1.439619"
                                 y3="3.601895"
                                 z3="-0.224071">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.520186"
                                 y3="3.575023"
                                 z3="-0.352291">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.177571"
                                 y3="3.978278"
                                 z3="0.765164">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.966951"
                                 y3="4.201064"
                                 z3="-0.998648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-1.256323"
                                 y3="-1.0774"
                                 z3="1.158278">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.725592"
                                 y3="-0.557535"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.462356"
                                 y3="-1.703416"
                                 z3="1.566412">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.893367"
                                 y3="-2.50885"
                                 z3="1.181121">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.659252"
                                 y3="-0.007856"
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                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-4.223936"
                                 y3="1.236012"
                                 z3="-2.050099">
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.958587"
                                 y3="0.434175"
                                 z3="-1.916548">
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.519093"
                                 y3="1.811949"
                                 z3="-2.934689">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a54"
                                 x3="-4.171677"
                                 y3="2.068871"
                                 z3="-0.901642">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.055103"
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                                 z3="-0.734352">
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                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="-4.060207"
                                 y3="-0.322757"
                                 z3="2.519202">
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                           </atom>
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                                 id="a57"
                                 x3="-4.69091"
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                           </atom>
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                                 id="a58"
                                 x3="-3.915995"
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                              </property>
                           </atom>
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                                 id="a59"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.860312"
                                 y3="-1.869606"
                                 z3="3.448662">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a36 a51" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a39 a50" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                        </bondArray>
                        <formula concise="C23H29N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2558999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27N2O4.CH2O2/c1-27-16-3-4-20-18(11-16)17-5-7-24-12-14(6-8-25)9-15(13-24)10-19(21(17)23-20)22(26)28-2;2-1-3/h3-4,11-12,15,23,25H,5-10,13H2,1-2H3;1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,42,4,3,19,36,22,51,29,46,6,26,33,28,32,5,7,1,50,2,8,39,17,25,54,40,12,41;56,59,57/CRV:3.3,4.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1;1.3,3.1/rA:60C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNC3HC3CHHCCHHCHHC3O1OCHHHCHHHC3CHHOHC3O1HOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s26;s28;s29;s29;s29;s25s32;s33;s33;s28;s36;s36;;s39;s39;s41;s42;s42;s42;s32;s46;s46;s32;s8s39s46;s36;s51;s51;s51;s54;;s56;s56;s56;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2924118 0.0884725 0.0811476</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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5.25432</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" dictRef="cc:mulliken">
                        <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                        <list cmlx:templateRef="row">
                           <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="60">C C C C C C C C H H H O C H H H N H C H H C H H N C H C C H H C C H H C H H C O O C H H H C H H H C C H H O H C O H O H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="60">2.206208 -1.189428 -0.427856 0.336432 -0.474663 -0.864132 0.562804 0.294234 0.185375 0.180783 0.175822 -0.332807 -0.208019 0.171338 0.177208 0.171650 -0.007803 0.358389 -0.428697 0.178413 0.179635 -0.212493 0.182784 0.190080 0.162736 -0.295873 0.214764 0.123780 -0.559819 0.240705 0.277008 -0.044690 -0.324800 0.184256 0.185675 -0.391392 0.225398 0.247725 -0.359947 -0.243140 -0.092570 -0.160728 0.216347 0.187960 0.185071 -0.366269 0.188819 0.196836 0.218266 -0.799483 -0.216454 0.164433 0.176340 -0.605790 0.416512 0.393256 -0.395605 0.161230 -0.392805 0.476991</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                     </module>
                     <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="31">1 2 3 4 5 6 7 8 12 13 17 19 22 25 26 28 29 32 33 36 39 40 41 42 46 50 51 54 56 57 59</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C O C N C C N C C C C C C C O O C C C C O C O O</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="31">2.206208 -1.189428 -0.242481 0.517215 -0.474663 -0.688309 0.562804 0.294234 -0.332807 0.312176 0.350586 -0.070648 0.160371 0.162736 -0.081110 0.123780 -0.042106 0.173576 0.045131 0.081730 -0.359947 -0.243140 -0.092570 0.428650 0.019386 -0.799483 0.124319 -0.189278 0.554486 -0.395605 0.084187</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.1903 -2.0202 -1.5556</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5780</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.2738 -140.3941 -147.3768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.7793 0.0388 -11.1162</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0745 -4.0459 -11.0285 20.7793 0.0388 -11.1162</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.1573 30.6489 62.0922 -46.7076 64.2351 11.6050 -160.4340 -33.2379 7.9336 66.4197</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10117.5638 -2630.4246 -1286.6332 487.9445 83.9993 -33.0350 -50.3111 -339.2001 -183.9689 -2361.0352 -2011.8235 -721.0728 -198.4543 -43.8241 108.0424</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.226392"
                                 y3="0.309897"
                                 z3="0.197532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.997369"
                                 y3="-1.086009"
                                 z3="0.25512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.043933"
                                 y3="-1.998953"
                                 z3="0.365813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.340278"
                                 y3="-1.502619"
                                 z3="0.418336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.586996"
                                 y3="-0.112385"
                                 z3="0.363677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.541495"
                                 y3="0.795651"
                                 z3="0.254084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.948762"
                                 y3="0.947287"
                                 z3="0.079389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.002036"
                                 y3="-0.065655"
                                 z3="0.081087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.863632"
                                 y3="-3.067347"
                                 z3="0.408668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.161909"
                                 y3="-2.202118"
                                 z3="0.501007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.763112"
                                 y3="1.856522"
                                 z3="0.215543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-6.84126"
                                 y3="0.426508"
                                 z3="0.413631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.950349"
                                 y3="-0.448243"
                                 z3="0.523367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-7.908272"
                                 y3="-1.035428"
                                 z3="1.446563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-8.832444"
                                 y3="0.189921"
                                 z3="0.545003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-8.015253"
                                 y3="-1.122894"
                                 z3="-0.336579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-1.642008"
                                 y3="-1.283155"
                                 z3="0.183263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.204599"
                                 y3="-2.186944"
                                 z3="0.126708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.725385"
                                 y3="2.421244"
                                 z3="-0.039533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.686573"
                                 y3="2.912458"
                                 z3="-0.217383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.358325"
                                 y3="2.840684"
                                 z3="0.906232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.788595"
                                 y3="2.806353"
                                 z3="-1.183006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.180425"
                                 y3="2.412662"
                                 z3="-2.126222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.761399"
                                 y3="3.896419"
                                 z3="-1.278298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="0.595407"
                                 y3="2.369091"
                                 z3="-1.057172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.861181"
                                 y3="0.974081"
                                 z3="-1.289784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.287905"
                                 y3="0.605274"
                                 z3="-2.139155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.300958"
                                 y3="0.722396"
                                 z3="-1.399469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.073028"
                                 y3="1.212346"
                                 z3="-0.260653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.823119"
                                 y3="1.921492"
                                 z3="-0.650901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.690785"
                                 y3="0.395738"
                                 z3="0.148952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.133536"
                                 y3="1.857707"
                                 z3="0.751089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.374229"
                                 y3="2.971216"
                                 z3="0.033268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.063371"
                                 y3="3.725715"
                                 z3="-0.365213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.711308"
                                 y3="3.476112"
                                 z3="0.741607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.865832"
                                 y3="0.049055"
                                 z3="-2.567481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.16759"
                                 y3="-0.716264"
                                 z3="-2.926427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.794129"
                                 y3="0.835783"
                                 z3="-3.345091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.120427"
                                 y3="-1.359724"
                                 z3="-0.046241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.806663"
                                 y3="-1.86538"
                                 z3="0.812513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.791848"
                                 y3="-1.963981"
                                 z3="-1.189015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.335887"
                                 y3="-3.284666"
                                 z3="-1.397533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.423185"
                                 y3="-3.224449"
                                 z3="-1.439753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.022893"
                                 y3="-3.950048"
                                 z3="-0.593231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.925543"
                                 y3="-3.613541"
                                 z3="-2.348694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="1.111108"
                                 y3="0.817503"
                                 z3="1.239164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.583098"
                                 y3="0.097729"
                                 z3="1.908685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.322098"
                                 y3="1.321926"
                                 z3="1.798554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.698569"
                                 y3="2.258748"
                                 z3="1.593234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="0.499407"
                                 y3="0.045206"
                                 z3="0.046187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="4.288864"
                                 y3="-0.464017"
                                 z3="-2.480788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.973023"
                                 y3="0.337117"
                                 z3="-2.178492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.593098"
                                 y3="-0.806815"
                                 z3="-3.475051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a54"
                                 x3="4.295983"
                                 y3="-1.526358"
                                 z3="-1.543775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.197829"
                                 y3="-1.848124"
                                 z3="-1.442143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="5.527152"
                                 y3="-0.348535"
                                 z3="2.916349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a57"
                                 x3="5.450768"
                                 y3="-0.054219"
                                 z3="1.748788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.474013"
                                 y3="-0.57669"
                                 z3="3.424258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a59"
                                 x3="4.444214"
                                 y3="-0.419391"
                                 z3="3.690522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.684766"
                                 y3="-0.667455"
                                 z3="4.593823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a36 a51" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a39 a50" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                        </bondArray>
                        <formula concise="C23H29N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2558999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27N2O4.CH2O2/c1-27-15-3-4-18-17(10-15)16-5-7-24-12-13-9-14(6-8-25)20(24)22(11-13,19(16)23-18)21(26)28-2;2-1-3/h3-4,10,13,20,23,25H,5-9,11-12H2,1-2H3;1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,42,4,3,19,36,22,51,29,6,46,33,32,28,5,7,1,2,8,26,39,50,17,25,54,40,12,41;56,59,57/CRV:3.3,4.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.1;1.3,3.1/rA:60C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNCHC3CHHCCHHCHHC3O1OCHHHCHHHCCHHOHC3O1HOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s26;s28;s29;s29;s29;s25s32;s33;s33;s28;s36;s36;;s39;s39;s41;s42;s42;s42;s32;s46;s46;s32;s8s26s39s46;s36;s51;s51;s51;s54;;s56;s56;s56;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2705431 0.0773959 0.0751699</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401">
                  <module cmlx:templateRef="l401.orbsym">
                     <list cmlx:templateRef="harris">
                        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor=  908 diagonalized for initial guess.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         0 AccDes= 0.00D+00</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">:  IExCor=  908 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">=  1.000000  1.000000  1.000000  1.000000</scalar>
                     </list>
                     <module cmlx:templateRef="l4601.occupied">
                        <list cmlx:templateRef="occ">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:occorbs"
                                  size="114">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.virtual">
                        <list cmlx:templateRef="virt">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="615">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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="12">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=5.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 7.01D-10 1.00D-07 XBig12= 4.09D-01 1.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 112 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 7.01D-10 1.00D-07 XBig12= 6.62D-02 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 7.01D-10 1.00D-07 XBig12= 9.51D-04 5.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 7.01D-10 1.00D-07 XBig12= 3.89D-06 2.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 4 Test12= 7.01D-10 1.00D-07 XBig12= 1.32D-08 9.82D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 7.01D-10 1.00D-07 XBig12= 5.96D-11 4.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 6 Test12= 7.01D-10 1.00D-07 XBig12= 8.46D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Inverted reduced A of dimension 868 with in-core refinement.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr Frequency-dependent properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">6 6 6 6 6 6 6 6 1 1 1 8 6 1 1 1 7 1 6 1 1 6 1 1 7 6 1 6 6 1 1 6 6 1 1 6 1 1 6 8 8 6 1 1 1 6 1 1 1 6 6 1 1 8 1 6 8 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456174 -0.000015067 0.000160723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000838016 -0.000011367 0.000336747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000473575 0.000289418 -0.000112684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533219 0.000321143 0.000100772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089252 -0.000738885 0.000029890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361608 -0.000192707 -0.000050646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739206 -0.001302141 0.000131319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001916396 0.000908921 -0.000179416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002394 -0.000119777 0.000020148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039431 -0.000009697 -0.000005907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018038 0.000088268 0.000000482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557937 0.000212032 0.000110816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192006 0.000094000 -0.000044002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003707 -0.000037797 0.000003330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025829 0.000015958 0.000005578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049473 -0.000010402 0.000007973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140818 0.000317647 -0.000650329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071259 0.000053152 -0.000119488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384232 0.000202206 0.000305330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045860 0.000075738 0.000005755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152053 0.000124371 -0.000108964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238334 0.000322794 -0.000725383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144353 -0.000056170 -0.000020691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021519 0.000152706 0.000064763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741628 0.000386656 -0.000967035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555706 -0.002294265 -0.003898589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546644 0.000037803 0.000348972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010449745 -0.009215338 0.009837998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273248 -0.007248363 -0.012946952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001995370 0.002296913 0.005675688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993429 -0.003652719 -0.003402970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477518 -0.012456962 -0.005958716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001500785 0.001355448 -0.001131245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127165 -0.000077215 0.000092049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027916 -0.000174837 -0.000175496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009323629 -0.008612793 -0.013272147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539747 0.000318848 0.000314070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007237700 0.012649652 0.002410814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779873 0.001974945 0.000563737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024972 -0.001020222 -0.001121446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393112 -0.000582544 -0.000157087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022524 0.000499014 -0.000056041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000076056 0.000021077 0.000101639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058486 -0.000075472 0.000042044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006449 -0.000035754 0.000040480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791038 -0.000396956 -0.004285067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005843057 -0.002426974 -0.004405989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016321 -0.000097537 0.000059445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003809034 -0.004762053 -0.010880151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002017915 0.001193123 0.002709958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377576 0.004641036 0.001111253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805748 0.000663721 0.000709542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102653 -0.000562954 0.000029298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532036 -0.003153316 -0.004890612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400896 -0.000591543 0.000633576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064693180 0.125667773 -0.049056447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038642572 -0.020968582 0.052365467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561916 -0.009768549 -0.000390505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005107962 -0.062023610 0.028146405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011592160 -0.002191795 0.012537944</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.125667773</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013711252</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2279512.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Apr  5 06:58:36 2022</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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5.35981</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" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">C C C C C C C C H H H O C H H H N H C H H C H H N C H C C H H C C H H C H H C O O C H H H C H H H C C H H O H C O H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">2.166671 -1.263337 -0.448952 0.323762 -0.404479 -0.829679 0.557565 0.232691 0.184386 0.179281 0.175814 -0.334919 -0.208575 0.171048 0.176801 0.170967 0.021458 0.339338 -0.390349 0.177439 0.181472 -0.167187 0.176704 0.184855 0.105180 -0.185186 0.211865 -0.002838 -0.709114 0.269838 0.296472 0.090048 -0.307758 0.178621 0.178745 -0.427438 0.252502 0.274807 -0.650247 -0.252084 -0.079765 -0.165769 0.211609 0.192684 0.190533 -0.494006 0.213508 0.203845 0.199654 -0.197612 -0.196627 0.172272 0.186449 -0.607143 0.423728 0.329087 -0.446547 0.177292 -0.423457 0.414076</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="31">1 2 3 4 5 6 7 8 12 13 17 19 22 25 26 28 29 32 33 36 39 40 41 42 46 50 51 54 56 57 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C O C N C C N C C C C C C C O O C C C C O C O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">2.166671 -1.263337 -0.264566 0.503043 -0.404479 -0.653865 0.557565 0.232691 -0.334919 0.310241 0.360796 -0.031437 0.194372 0.105180 0.026679 -0.002838 -0.142803 0.289702 0.049609 0.099871 -0.650247 -0.252084 -0.079765 0.429057 -0.076653 -0.197612 0.162094 -0.183415 0.506379 -0.446547 -0.009381</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">661.971 0.999 453.260 52.209 19.913 370.655</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.1709 -0.2384 -2.4637</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.4200</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.3388 -147.5373 -133.6408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.3824 6.2756 0.3440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.8335 -22.3650 -8.4685 10.3824 6.2756 0.3440</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">217.6620 -38.8992 96.4879 23.8262 -129.7460 115.1555 265.6745 -30.4458 -11.3498 -4.2430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10115.1865 -2527.1492 -1341.3534 202.0585 581.6729 -43.7106 79.4793 713.2954 -85.1236 -2615.0850 -1648.6739 -810.5016 -166.4811 -3.1120 -170.6788</array>
                  </list>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        z3="0.37666181"/>
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                        z3="-0.73140132"/>
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                        z3="-0.21937792"/>
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                        y3="-1.23316252"
                        z3="-0.69945641"/>
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                        z3="-1.88087177"/>
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                        z3="0.18428773"/>
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                        z3="0.14054313"/>
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                        y3="-2.35623087"
                        z3="0.35033318"/>
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                        y3="-3.01426206"
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                        x3="1.29050405"
                        y3="-2.64309773"
                        z3="1.39729773"/>
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                        x3="0.20384418"
                        y3="-2.65228128"
                        z3="-0.476141"/>
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                        y3="-3.72580421"
                        z3="-0.44305908"/>
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                        id="a25"
                        x3="-1.01886162"
                        y3="-1.97899743"
                        z3="-0.05880192"/>
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                        id="a26"
                        x3="-1.12856449"
                        y3="-0.57783304"
                        z3="-0.36783336"/>
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                        x3="-0.75060496"
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                        x3="-3.00289408"
                        y3="-0.36781946"
                        z3="1.19771131"/>
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                        z3="1.08505891"/>
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                        id="a31"
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                        y3="0.56733385"
                        z3="1.65691568"/>
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                        y3="-1.09420655"
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                        id="a53"
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                        id="a55"
                        x3="-4.89008095"
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                        id="a59"
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                        id="a60"
                        x3="-2.98991091"
                        y3="2.07854234"
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2558999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27N2O4.CH2O2/c1-27-15-3-4-18-17(10-15)16-5-7-24-12-13-9-14(6-8-25)20(24)22(11-13,19(16)23-18)21(26)28-2;2-1-3/h3-4,10,13,20,23,25H,5-9,11-12H2,1-2H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,42,4,3,19,36,22,51,29,6,46,33,32,28,5,7,1,2,8,26,39,50,17,25,54,40,12,41;56,59,57/CRV:3.3,4.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.1;1.3,3.1/rA:60C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNCHC3CHHCCHHCHHC3O1OCHHHCHHHCCHHOHC3O1HOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s26;s28;s29;s29;s29;s25s32;s33;s33;s28;s36;s36;;s39;s39;s41;s42;s42;s42;s32;s46;s46;s32;s8s26s39s46;s36;s51;s51;s51;s54;;s56;s56;s56;s59;/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-HAMSI65</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">VFINDIK</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RmPW1PW91</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RmPW1PW91/6-31+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.226392"
                        y3="0.309897"
                        z3="0.197532">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.997369"
                        y3="-1.086009"
                        z3="0.25512">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.043933"
                        y3="-1.998953"
                        z3="0.365813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.340278"
                        y3="-1.502619"
                        z3="0.418336">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.586996"
                        y3="-0.112385"
                        z3="0.363677">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.541495"
                        y3="0.795651"
                        z3="0.254084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.948762"
                        y3="0.947287"
                        z3="0.079389">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.002036"
                        y3="-0.065655"
                        z3="0.081087">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.863632"
                        y3="-3.067347"
                        z3="0.408668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.161909"
                        y3="-2.202118"
                        z3="0.501007">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.763112"
                        y3="1.856522"
                        z3="0.215543">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a12"
                        x3="-6.84126"
                        y3="0.426508"
                        z3="0.413631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.950349"
                        y3="-0.448243"
                        z3="0.523367">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-7.908272"
                        y3="-1.035428"
                        z3="1.446563">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-8.832444"
                        y3="0.189921"
                        z3="0.545003">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-8.015253"
                        y3="-1.122894"
                        z3="-0.336579">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.642008"
                        y3="-1.283155"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.204599"
                        y3="-2.186944"
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                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.725385"
                        y3="2.421244"
                        z3="-0.039533">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.686573"
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                        z3="-0.217383">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.358325"
                        y3="2.840684"
                        z3="0.906232">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.788595"
                        y3="2.806353"
                        z3="-1.183006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.180425"
                        y3="2.412662"
                        z3="-2.126222">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.761399"
                        y3="3.896419"
                        z3="-1.278298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a25"
                        x3="0.595407"
                        y3="2.369091"
                        z3="-1.057172">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="0.861181"
                        y3="0.974081"
                        z3="-1.289784">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="0.287905"
                        y3="0.605274"
                        z3="-2.139155">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="2.300958"
                        y3="0.722396"
                        z3="-1.399469">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="3.073028"
                        y3="1.212346"
                        z3="-0.260653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="3.823119"
                        y3="1.921492"
                        z3="-0.650901">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="3.690785"
                        y3="0.395738"
                        z3="0.148952">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="2.133536"
                        y3="1.857707"
                        z3="0.751089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="1.374229"
                        y3="2.971216"
                        z3="0.033268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="2.063371"
                        y3="3.725715"
                        z3="-0.365213">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.711308"
                        y3="3.476112"
                        z3="0.741607">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="2.865832"
                        y3="0.049055"
                        z3="-2.567481">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="2.16759"
                        y3="-0.716264"
                        z3="-2.926427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="2.794129"
                        y3="0.835783"
                        z3="-3.345091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a39"
                        x3="1.120427"
                        y3="-1.359724"
                        z3="-0.046241">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a40"
                        x3="1.806663"
                        y3="-1.86538"
                        z3="0.812513">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a41"
                        x3="0.791848"
                        y3="-1.963981"
                        z3="-1.189015">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="1.335887"
                        y3="-3.284666"
                        z3="-1.397533">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.423185"
                        y3="-3.224449"
                        z3="-1.439753">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="1.022893"
                        y3="-3.950048"
                        z3="-0.593231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="0.925543"
                        y3="-3.613541"
                        z3="-2.348694">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a46"
                        x3="1.111108"
                        y3="0.817503"
                        z3="1.239164">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="1.583098"
                        y3="0.097729"
                        z3="1.908685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="0.322098"
                        y3="1.321926"
                        z3="1.798554">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="2.698569"
                        y3="2.258748"
                        z3="1.593234">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a50"
                        x3="0.499407"
                        y3="0.045206"
                        z3="0.046187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="4.288864"
                        y3="-0.464017"
                        z3="-2.480788">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="4.973023"
                        y3="0.337117"
                        z3="-2.178492">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="4.593098"
                        y3="-0.806815"
                        z3="-3.475051">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a54"
                        x3="4.295983"
                        y3="-1.526358"
                        z3="-1.543775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="5.197829"
                        y3="-1.848124"
                        z3="-1.442143">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a56"
                        x3="5.527152"
                        y3="-0.348535"
                        z3="2.916349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a57"
                        x3="5.450768"
                        y3="-0.054219"
                        z3="1.748788">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="6.474013"
                        y3="-0.57669"
                        z3="3.424258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a59"
                        x3="4.444214"
                        y3="-0.419391"
                        z3="3.690522">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="4.684766"
                        y3="-0.667455"
                        z3="4.593823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C23H29N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2558999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27N2O4.CH2O2/c1-27-15-3-4-18-17(10-15)16-5-7-24-12-13-9-14(6-8-25)20(24)22(11-13,19(16)23-18)21(26)28-2;2-1-3/h3-4,10,13,20,23,25H,5-9,11-12H2,1-2H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,42,4,3,19,36,22,51,29,6,46,33,32,28,5,7,1,2,8,26,39,50,17,25,54,40,12,41;56,59,57/CRV:3.3,4.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.1;1.3,3.1/rA:60C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNCHC3CHHCCHHCHHC3O1OCHHHCHHHCCHHOHC3O1HOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s26;s28;s29;s29;s29;s25s32;s33;s33;s28;s36;s36;;s39;s39;s41;s42;s42;s42;s32;s46;s46;s32;s8s26s39s46;s36;s51;s51;s51;s54;;s56;s56;s56;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="link1a" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="link1">
                     <scalar dataType="xsd:integer" dictRef="g:link1">2</scalar>
                  </list>
                  <scalar dataType="xsd:string" dictRef="cc:keywords">Freq</scalar>
                  <module cmlx:templateRef="l1.keywords">
                     <scalar dataType="xsd:string" dictRef="cc:keyword">#N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:keyword">Geom=AllCheck</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:keyword">Guess=TCheck</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:keyword">SCRF=Check</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:keyword">GenChk</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:keyword">RmPW1PW91/6-31+G(d,p)</scalar>
                  </module>
                  <module cmlx:templateRef="l1.control">
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-7,116=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,53=1,98=1/2,8</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">1/5=1,10=4,11=1,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates taken from checkpoint file:</scalar>
                  </module>
                  <module cmlx:templateRef="l101.zmata">
                     <list cmlx:templateRef="chargemult">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="x:formalCharge">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:multiplicity">1</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="atom">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">C C C C C C C C H H H O C H H H N H C H H C H H N C H C C H H C C H H C H H C O O C H H H C H H H C C H H O H C O H O H</array>
                        <array dataType="xsd:integer" dictRef="g:type" size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                        <array dataType="xsd:double" dictRef="cc:x3" size="60">3.2576625235 3.2593074085 4.4205167794 5.5977619813 5.6145947851 4.4554092598 1.9145864731 1.16085598 4.4166740503 6.505757873 4.5008908822 6.7447849031 7.9597657002 8.248150979 8.7130069958 7.8950164303 1.9767753238 1.6774690624 1.4539282807 2.2518198374 1.290504055 0.2038441781 0.3877806465 -0.0071489862 -1.0188616247 -1.1285644913 -0.7506049553 -2.4935253053 -3.0028940826 -3.924805101 -3.3646513356 -1.9361045956 -1.5638365912 -2.436440311 -0.819823188 -3.2399455201 -2.5558705421 -3.4911636403 -0.7067717282 -1.0616080004 -0.6046186714 -0.9842938756 -2.0411800808 -0.3769985852 -0.7943032326 -0.6801816333 -0.8489192395 0.1450599644 -2.312832034 -0.2965172784 -4.4990171844 -5.189788247 -4.9997918384 -4.1039011849 -4.8900809496 -4.2803966014 -4.5572001986 -5.0166203897 -3.0339973442 -2.9899109149</array>
                        <array dataType="xsd:double" dictRef="cc:y3" size="60">-0.5192887761 0.8959166563 1.6232700491 0.9187089826 -0.4937275567 -1.2163631559 -0.9369849472 0.2197862652 2.7072051509 1.4725115001 -2.2996257912 -1.2331625194 -0.554038559 0.0921447521 -1.3297911692 0.04078645 1.3150382047 2.2741328506 -2.3562308655 -3.0142620623 -2.6430977283 -2.6522812849 -2.3947657266 -3.7258042138 -1.9789974322 -0.577833039 -0.3693129261 -0.0932856429 -0.3678194594 -0.9638117115 0.5673338503 -1.0942065514 -2.3659110351 -3.0173921057 -2.9275210371 0.5865711201 1.1965167904 -0.2511037451 1.8439356079 2.5150051137 2.305881002 3.6828174393 3.8053701455 4.3376613234 3.872931647 -0.2124055097 0.6201677128 -0.8049127621 -1.3363025394 0.3633402312 1.338403066 0.6870662778 1.6606326602 2.4467569186 2.9230147396 1.7958478736 1.4154579809 2.21486571 1.7334234841 2.0785423369</array>
                        <array dataType="xsd:double" dictRef="cc:z3" size="60">-0.0227475252 -0.0616458546 -0.3137683356 -0.5312592645 -0.4945486286 -0.2421626743 0.2497194691 0.3766618056 -0.343472168 -0.7314013154 -0.2193779242 -0.6994564089 -0.9638858443 -0.128345733 -1.0929128963 -1.8808717659 0.1842877255 0.1405431308 0.3503331765 -0.0062739099 1.3972977321 -0.4761409969 -1.5240124482 -0.4430590812 -0.0588019182 -0.3678333595 -1.3677140903 -0.1432655194 1.1977113068 1.0850589131 1.6569156781 2.0083156261 1.2494326454 1.1186358179 1.8214159607 -1.2003246041 -1.8020765744 -1.8814630589 0.6408194327 1.5830637045 -0.6062544229 -0.8149648716 -0.5791726383 -0.1904885888 -1.8680598258 2.1116775783 2.7953858079 2.5089274583 3.0026848194 0.7277944845 -0.819185433 -0.271583135 -1.7378912443 -0.030485749 0.2563744683 4.6961326964 3.5851247286 5.3953972093 5.1648660989 6.0672534137</array>
                     </list>
                  </module>
                  <list cmlx:templateRef="link1a">
                     <scalar dataType="xsd:string" dictRef="g:link1a">/tmp/Gau-109734.chk</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 12 13 13 13 17 18 19 19 19 22 22 22 25 25 26 26 26 28 28 29 29 29 31 32 32 32 33 33 36 36 36 39 39 39 41 42 42 42 46 46 46 47 49 51 51 51 54 56 56 56 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 6 7 3 17 4 9 5 10 6 12 11 8 19 17 50 13 14 15 16 18 41 20 21 22 23 24 25 26 33 27 28 50 29 36 30 31 32 57 33 46 49 34 35 37 38 51 40 41 50 42 43 44 45 47 48 50 59 59 52 53 54 55 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4157 1.4031 1.4327 1.3932 1.3715 1.3891 1.0843 1.413 1.0822 1.3891 1.366 1.0845 1.3865 1.4955 1.3792 1.5059 1.4168 1.0949 1.089 1.0949 1.0057 2.4014 1.094 1.0978 1.5276 1.0946 1.0946 1.4569 1.439 1.4691 1.0891 1.4657 1.6669 1.4605 1.4618 1.1035 1.1028 1.5241 2.4206 1.527 1.5381 1.0906 1.0968 1.0937 1.0964 1.1085 1.5152 1.21 1.3338 1.5388 1.4435 1.0898 1.0898 1.0869 1.0905 1.0908 1.5472 3.41 3.8234 1.096 1.0948 1.4165 0.9629 1.2065 1.0984 1.3331 0.9671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 17 5 12 12 12 14 14 15 2 2 8 7 7 7 20 20 21 19 19 19 23 23 24 22 22 26 25 25 25 27 27 28 26 26 29 28 28 28 30 30 31 29 29 29 29 33 33 46 25 25 25 32 32 34 28 28 28 37 37 38 40 40 41 39 41 41 41 43 43 44 32 32 32 47 47 48 46 32 8 8 8 26 26 39 36 36 36 52 52 53 51 57 57 58 31 47 47 47 49 49 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 13 13 13 13 13 13 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 46 46 46 46 46 46 47 49 50 50 50 50 50 50 51 51 51 51 51 51 54 56 56 56 57 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">6 7 7 3 17 17 4 9 9 5 10 10 6 12 12 5 11 11 8 19 19 17 50 50 13 14 15 16 15 16 16 8 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 33 33 27 28 50 28 50 50 29 36 36 30 31 32 31 32 32 57 33 46 49 46 49 49 32 34 35 34 35 35 37 38 51 38 51 51 41 50 50 42 43 44 45 44 45 45 47 48 50 48 50 50 59 59 26 39 46 39 46 46 52 53 54 53 54 54 55 58 59 59 56 49 56 60 56 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">119.4286 107.3227 133.248 121.858 107.4253 130.7167 118.0277 121.5927 120.3795 120.8656 118.7149 120.4195 120.983 123.1637 115.8533 118.837 121.9233 119.2396 106.4868 125.3265 128.1816 109.1575 128.8274 121.9594 118.5565 111.4895 105.8919 111.469 109.1873 109.5151 109.1887 109.605 124.191 125.9676 108.9192 110.9776 113.553 105.2051 107.6935 110.0919 109.5623 109.3586 116.2484 106.9813 107.8505 106.4286 116.9007 116.4055 114.7968 110.9242 111.0989 111.7506 113.613 108.791 100.2232 113.7861 121.231 124.9808 107.4066 109.7138 109.5004 103.0867 112.4357 114.3486 142.2214 107.6528 109.5154 110.4242 108.1677 110.6392 110.3699 108.2802 110.2049 110.4025 111.0993 109.4867 107.3725 109.6963 102.0409 118.242 102.9766 112.3635 109.951 123.9498 124.5959 111.4479 116.4496 109.3339 110.1065 105.1279 110.4193 111.0699 110.6532 110.7025 109.3184 110.8379 107.6648 108.3646 109.8928 141.6355 113.7384 106.0207 109.6663 114.3972 111.9027 104.7155 110.0281 110.7641 108.3638 107.2484 107.8113 111.2595 111.3773 108.9734 123.5529 121.5692 114.8779 136.9668 39.111 111.7203 137.3599 90.8656 143.6643 110.7312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">6 6 7 7 2 2 7 7 2 2 6 6 1 1 17 17 1 1 3 3 2 2 9 9 3 3 10 10 4 4 12 12 4 6 1 1 19 19 1 1 1 8 8 8 7 7 50 50 7 7 7 17 17 17 5 5 5 7 7 7 20 20 20 21 21 21 19 19 23 23 24 24 22 22 22 33 33 33 22 22 22 26 26 26 25 25 27 27 50 50 25 25 25 27 27 27 28 28 28 26 26 26 36 36 36 26 26 26 29 29 29 28 30 32 28 28 28 30 30 30 31 31 31 29 29 29 29 46 46 46 49 49 49 29 29 29 33 33 33 49 49 49 29 33 46 28 28 28 37 37 37 38 38 38 40 50 40 40 40 41 41 41 39 39 39 32 48 50 32 32 32 47 47 47 48 48 48 46 46 46 32 32 32 36 52 53 58 59 57 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 41 41 41 46 46 46 46 46 46 46 46 46 46 46 46 47 47 47 49 49 49 51 51 51 56 56 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 12 12 8 8 8 8 19 19 19 19 19 19 17 17 17 17 50 50 50 50 50 50 13 13 13 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 33 33 33 28 28 28 28 28 28 50 50 50 50 50 50 50 50 50 29 29 29 29 29 29 36 36 36 36 36 36 31 31 31 32 32 32 32 32 32 32 32 32 57 33 33 33 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 49 49 49 51 51 51 51 51 51 51 51 51 41 41 50 50 50 50 50 50 42 42 42 47 47 47 50 50 50 50 50 50 50 50 50 59 59 59 59 59 59 54 54 54 57 57 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">3 17 3 17 5 11 5 11 8 19 8 19 4 9 4 9 8 18 8 18 5 10 5 10 6 12 6 12 1 11 1 11 13 13 17 50 17 50 20 21 22 20 21 22 2 18 2 18 26 39 46 26 39 46 14 15 16 23 24 25 23 24 25 23 24 25 26 33 26 33 26 33 27 28 50 27 28 50 32 34 35 32 34 35 29 36 29 36 29 36 8 39 46 8 39 46 8 39 46 30 31 32 30 31 32 37 38 51 37 38 51 57 57 57 33 46 49 33 46 49 33 46 49 56 25 34 35 25 34 35 25 34 35 47 48 50 47 48 50 47 48 50 59 59 59 52 53 54 52 53 54 52 53 54 42 42 8 26 46 8 26 46 43 44 45 59 59 59 8 26 39 8 26 39 8 26 39 49 56 60 47 56 60 55 55 55 31 31 47 49 60 47 49 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">0.055 -179.9113 -179.688 0.3458 -0.0901 179.8588 179.5729 -0.4781 -0.5057 178.7271 179.8017 -0.9655 0.0543 179.9434 -179.9882 -0.0991 -0.0518 -174.7497 179.986 5.2881 -0.1275 179.7993 179.982 -0.0912 0.0937 -179.8969 -179.8318 0.1776 0.0183 -179.932 -179.9905 0.0592 -0.105 179.904 0.4808 -176.8068 -178.7229 3.9895 -10.9117 104.4511 -130.9044 168.1524 -76.4848 48.1597 -0.2753 174.3054 177.2342 -8.185 -54.6767 -175.6584 60.1852 128.3436 7.3618 -116.7946 61.4082 -179.9498 -61.3173 56.7805 173.7408 -65.7628 -63.905 53.0552 173.5517 -178.0991 -61.1388 59.3576 74.7611 -66.2238 -48.6751 170.34 -163.1848 55.8303 41.136 168.5218 -80.4541 -177.2614 -49.8756 61.1485 134.1472 -104.1476 14.2993 -7.6517 114.0536 -127.4996 54.2481 -125.2513 -179.8464 0.6542 -63.9934 116.5072 75.8134 -164.6603 -45.5012 -47.0001 72.5262 -168.3147 -166.426 -46.8997 72.2594 -122.0342 126.595 0.3315 57.4433 -53.9275 179.809 -35.4316 73.2453 -166.0502 145.1275 -106.1956 14.5089 171.7463 57.57 -64.7925 -57.2436 60.1394 -178.122 62.0681 179.4512 -58.8102 179.1804 -63.4365 58.3021 89.6953 61.2924 -59.8612 -178.2872 -56.9623 -178.1158 63.4582 -177.9644 60.8821 -57.5439 73.0649 -168.4956 -47.2152 -169.8756 -51.436 69.8444 -48.7064 69.7332 -168.9864 -65.5993 175.32 55.6331 -54.0476 -172.1172 67.5371 176.5558 58.4862 -61.8596 62.4974 -55.5722 -175.9179 -1.8133 179.067 -114.9641 127.6765 11.7025 64.1488 -53.2105 -169.1845 -62.8825 58.5958 177.8083 12.6207 -106.819 134.366 -132.314 -16.6913 103.7227 106.0238 -138.3535 -17.9395 -11.3727 104.2501 -135.3359 7.2773 -55.0636 130.6038 -35.503 89.1175 -142.7096 -177.6991 -56.4258 63.8901 175.4819 -4.5215 4.0731 -29.8998 179.9715 -175.93 150.0971 -0.0316</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">Swaping is turned off.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">-0.00422 0.00011 0.00028 0.00046 0.00066 0.00118 0.00138 0.00208 0.00239 0.00254 0.00271 0.00294 0.00296 0.00330 0.00483 0.00547 0.00694 0.00711 0.00743 0.00806 0.01023 0.01186 0.01316 0.01417 0.01534 0.01626 0.01688 0.01809 0.01887 0.02007 0.02021 0.02129 0.02189 0.02391 0.02530 0.02629 0.02780 0.02847 0.02948 0.03163 0.03218 0.03230 0.03310 0.03429 0.03583 0.03759 0.03889 0.03986 0.04080 0.04239 0.04293 0.04499 0.04632 0.04822 0.04870 0.04988 0.05249 0.05667 0.06022 0.06167 0.06338 0.06642 0.07049 0.07495 0.07577 0.07838 0.07938 0.08042 0.08194 0.08320 0.08358 0.08421 0.08654 0.08713 0.08714 0.08871 0.09937 0.10064 0.10373 0.10830 0.10935 0.11169 0.11493 0.12113 0.12876 0.13230 0.13574 0.13757 0.14639 0.15383 0.15753 0.16079 0.16487 0.16957 0.17213 0.18108 0.18139 0.18564 0.18844 0.18870 0.18911 0.19241 0.19478 0.20121 0.21018 0.21662 0.21807 0.22323 0.22748 0.22874 0.23031 0.23459 0.23854 0.24037 0.24571 0.24955 0.26655 0.26720 0.27131 0.28390 0.29254 0.30115 0.30470 0.30775 0.31096 0.31616 0.31891 0.32576 0.32783 0.32931 0.33230 0.33379 0.33452 0.33568 0.33598 0.33662 0.33773 0.33837 0.33915 0.33982 0.34285 0.34499 0.34521 0.34836 0.34938 0.35121 0.35389 0.35464 0.35603 0.35625 0.35819 0.36302 0.36502 0.36916 0.37380 0.37933 0.37992 0.38042 0.39122 0.39768 0.40050 0.42229 0.42887 0.43127 0.47620 0.48083 0.48270 0.49182 0.50540 0.53040 0.54397 0.54609 0.83739 0.88283</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R22       R33       D77       D85       D86</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.36657  -0.26144  -0.23850   0.22484   0.22288</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D100      D103       A55       A51       D74</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.54 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00036810 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="385">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="385">2.67536 2.65145 2.70737 2.63277 2.59177 2.62503 2.04912 2.67021 2.04511 2.62503 2.58145 2.04933 2.62008 2.82613 2.60639 2.84580 2.67736 2.06910 2.05782 2.06912 1.90043 4.53796 2.06733 2.07452 2.88666 2.06852 2.06842 2.75310 2.71937 2.77615 2.05806 2.76981 3.14996 2.75993 2.76231 2.08540 2.08406 2.88006 4.57434 2.88561 2.90649 2.06085 2.07265 2.06675 2.07190 2.09475 2.86328 2.28654 2.52052 2.90799 2.72780 2.05939 2.05937 2.05385 2.06067 2.06136 2.92378 6.44403 7.22516 2.07119 2.06891 2.67689 1.81963 2.27996 2.07575 2.51917 1.82762 2.08442 1.87314 2.32562 2.12682 1.87493 2.28144 2.05997 2.12219 2.10102 2.10950 2.07197 2.10172 2.11155 2.14961 2.02202 2.07410 2.12796 2.08112 1.85855 2.18736 2.23719 1.90516 2.24846 2.12859 2.06920 1.94586 1.84816 1.94550 1.90568 1.91140 1.90570 1.91297 2.16754 2.19855 1.90100 1.93692 1.98187 1.83618 1.87961 1.92147 1.91222 1.90867 2.02892 1.86718 1.88235 1.85753 2.04030 2.03166 2.00358 1.93599 1.93904 1.95042 1.98292 1.89876 1.74923 1.98594 2.11588 2.18133 1.87460 1.91487 1.91114 1.79920 1.96237 1.99576 2.48223 1.87889 1.91140 1.92727 1.88788 1.93102 1.92632 1.88985 1.92344 1.92689 1.93905 1.91090 1.87400 1.91456 1.78095 2.06371 1.79728 1.96111 1.91901 2.16333 2.17461 1.94513 2.03243 1.90824 1.92172 1.83483 1.92718 1.93854 1.93126 1.93212 1.90797 1.93449 1.87911 1.89132 1.91799 2.47201 1.98511 1.85041 1.91404 1.99661 1.95307 1.82763 1.92035 1.93320 1.89130 1.87184 1.88166 1.94184 1.94390 1.90194 2.15641 2.12178 2.00500 2.39052 0.68262 1.94989 2.39738 1.58590 2.50742 1.93262 0.00096 -3.14004 -3.13615 0.00603 -0.00157 3.13913 3.13414 -0.00834 -0.00883 3.11938 3.13813 -0.01685 0.00095 3.14060 -3.14139 -0.00173 -0.00090 -3.04996 3.14135 0.09230 -0.00223 3.13809 3.14128 -0.00159 0.00164 -3.13979 -3.13866 0.00310 0.00032 -3.14041 -3.14143 0.00103 -0.00183 3.13992 0.00839 -3.08586 -3.11930 0.06963 -0.19045 1.82302 -2.28471 2.93481 -1.33491 0.84055 -0.00481 3.04220 3.09332 -0.14286 -0.95429 -3.06582 1.05043 2.24002 0.12849 -2.03845 1.07178 -3.14072 -1.07019 0.99101 3.03235 -1.14778 -1.11535 0.92599 3.02905 -3.10842 -1.06707 1.03599 1.30483 -1.15582 -0.84954 2.97299 -2.84811 0.97442 0.71796 2.94126 -1.40419 -3.09379 -0.87049 1.06724 2.34131 -1.81772 0.24957 -0.13355 1.99061 -2.22529 0.94681 -2.18605 -3.13891 0.01142 -1.11690 2.03343 1.32319 -2.87386 -0.79415 -0.82031 1.26582 -2.93765 -2.90468 -0.81855 1.26116 -2.12990 2.20950 0.00579 1.00257 -0.94121 3.13826 -0.61840 1.27837 -2.89812 2.53295 -1.85346 0.25323 2.99754 1.00479 -1.13084 -0.99909 1.04963 -3.10881 1.08329 3.13201 -1.02643 3.12729 -1.10718 1.01756 1.56548 1.06975 -1.04477 -3.11170 -0.99418 -3.10871 1.10755 -3.10606 1.06259 -1.00433 1.27522 -2.94080 -0.82406 -2.96489 -0.89773 1.21901 -0.85009 1.21707 -2.94937 -1.14492 3.05991 0.97098 -0.94331 -3.00401 1.17874 3.08148 1.02078 -1.07965 1.09079 -0.96992 -3.07035 -0.03165 3.12531 -2.00650 2.22838 0.20425 1.11961 -0.92870 -2.95283 -1.09751 1.02269 3.10334 0.22027 -1.86434 2.34513 -2.30932 -0.29132 1.81030 1.85046 -2.41472 -0.31310 -0.19849 1.81951 -2.36206 0.12701 -0.96104 2.27947 -0.61964 1.55539 -2.49075 -3.10143 -0.98482 1.11509 3.06274 -0.07891 0.07109 -0.52185 3.14110 -3.07056 2.61969 -0.00055</array>
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                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="615">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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="12">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=5.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 7.01D-14 1.00D-09 XBig12= 8.20D+02 1.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 112 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 1 Test12= 7.01D-14 1.00D-09 XBig12= 6.23D+01 1.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 7.01D-14 1.00D-09 XBig12= 8.73D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 7.01D-14 1.00D-09 XBig12= 3.81D-03 4.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 4 Test12= 7.01D-14 1.00D-09 XBig12= 9.45D-06 2.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">178 vectors produced by pass 5 Test12= 7.01D-14 1.00D-09 XBig12= 1.82D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 6 Test12= 7.01D-14 1.00D-09 XBig12= 3.68D-11 4.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 7 Test12= 7.01D-14 1.00D-09 XBig12= 1.53D-12 5.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 8 Test12= 7.01D-14 1.00D-09 XBig12= 8.25D-14 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 9 Test12= 7.01D-14 1.00D-09 XBig12= 1.00D-13 1.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 10 Test12= 7.01D-14 1.00D-09 XBig12= 8.05D-14 1.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 11 Test12= 7.01D-14 1.00D-09 XBig12= 4.76D-14 8.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 12 Test12= 7.01D-14 1.00D-09 XBig12= 4.71D-14 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 13 Test12= 7.01D-14 1.00D-09 XBig12= 3.26D-14 8.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 14 Test12= 7.01D-14 1.00D-09 XBig12= 6.63D-14 1.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 15 Test12= 7.01D-14 1.00D-09 XBig12= 5.79D-14 9.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 16 Test12= 7.01D-14 1.00D-09 XBig12= 7.21D-14 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 17 Test12= 7.01D-14 1.00D-09 XBig12= 3.53D-14 6.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 18 Test12= 7.01D-14 1.00D-09 XBig12= 5.70D-14 8.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 19 Test12= 7.01D-14 1.00D-09 XBig12= 7.73D-14 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 20 Test12= 7.01D-14 1.00D-09 XBig12= 3.39D-14 7.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 21 Test12= 7.01D-14 1.00D-09 XBig12= 7.33D-14 1.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 22 Test12= 7.01D-14 1.00D-09 XBig12= 4.63D-14 9.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 23 Test12= 7.01D-14 1.00D-09 XBig12= 3.25D-14 7.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 24 Test12= 7.01D-14 1.00D-09 XBig12= 3.67D-14 8.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 25 Test12= 7.01D-14 1.00D-09 XBig12= 5.78D-14 9.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 26 Test12= 7.01D-14 1.00D-09 XBig12= 5.83D-14 8.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 27 Test12= 7.01D-14 1.00D-09 XBig12= 2.45D-14 5.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 28 Test12= 7.01D-14 1.00D-09 XBig12= 4.42D-14 8.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 29 Test12= 7.01D-14 1.00D-09 XBig12= 5.27D-14 7.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 30 Test12= 7.01D-14 1.00D-09 XBig12= 2.29D-14 6.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 31 Test12= 7.01D-14 1.00D-09 XBig12= 3.97D-14 7.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 32 Test12= 7.01D-14 1.00D-09 XBig12= 2.59D-14 5.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 33 Test12= 7.01D-14 1.00D-09 XBig12= 2.41D-14 5.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 34 Test12= 7.01D-14 1.00D-09 XBig12= 2.18D-14 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 35 Test12= 7.01D-14 1.00D-09 XBig12= 2.15D-14 5.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 36 Test12= 7.01D-14 1.00D-09 XBig12= 1.15D-14 3.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 37 Test12= 7.01D-14 1.00D-09 XBig12= 3.72D-14 6.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 38 Test12= 7.01D-14 1.00D-09 XBig12= 2.61D-14 5.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 39 Test12= 7.01D-14 1.00D-09 XBig12= 1.11D-14 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 40 Test12= 7.01D-14 1.00D-09 XBig12= 3.29D-14 6.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 41 Test12= 7.01D-14 1.00D-09 XBig12= 2.70D-14 6.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 42 Test12= 7.01D-14 1.00D-09 XBig12= 2.90D-14 5.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 43 Test12= 7.01D-14 1.00D-09 XBig12= 2.43D-14 7.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 44 Test12= 7.01D-14 1.00D-09 XBig12= 2.15D-14 5.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 45 Test12= 7.01D-14 1.00D-09 XBig12= 1.88D-14 4.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 46 Test12= 7.01D-14 1.00D-09 XBig12= 1.92D-14 4.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 47 Test12= 7.01D-14 1.00D-09 XBig12= 2.32D-14 5.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 48 Test12= 7.01D-14 1.00D-09 XBig12= 1.98D-14 4.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 49 Test12= 7.01D-14 1.00D-09 XBig12= 3.04D-14 5.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 50 Test12= 7.01D-14 1.00D-09 XBig12= 3.09D-14 5.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 51 Test12= 7.01D-14 1.00D-09 XBig12= 4.44D-14 7.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 52 Test12= 7.01D-14 1.00D-09 XBig12= 2.68D-14 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 53 Test12= 7.01D-14 1.00D-09 XBig12= 2.18D-14 5.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 54 Test12= 7.01D-14 1.00D-09 XBig12= 2.50D-14 6.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 55 Test12= 7.01D-14 1.00D-09 XBig12= 1.10D-14 3.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 56 Test12= 7.01D-14 1.00D-09 XBig12= 1.71D-14 4.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 57 Test12= 7.01D-14 1.00D-09 XBig12= 4.12D-14 7.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 58 Test12= 7.01D-14 1.00D-09 XBig12= 2.77D-14 7.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 59 Test12= 7.01D-14 1.00D-09 XBig12= 9.13D-15 3.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 60 Test12= 7.01D-14 1.00D-09 XBig12= 1.40D-14 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 61 Test12= 7.01D-14 1.00D-09 XBig12= 1.22D-14 4.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 62 Test12= 7.01D-14 1.00D-09 XBig12= 2.18D-14 5.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 63 Test12= 7.01D-14 1.00D-09 XBig12= 1.57D-14 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 64 Test12= 7.01D-14 1.00D-09 XBig12= 1.66D-14 4.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 65 Test12= 7.01D-14 1.00D-09 XBig12= 2.33D-14 6.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 66 Test12= 7.01D-14 1.00D-09 XBig12= 2.10D-14 5.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 67 Test12= 7.01D-14 1.00D-09 XBig12= 1.66D-14 4.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 68 Test12= 7.01D-14 1.00D-09 XBig12= 1.62D-14 4.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 69 Test12= 7.01D-14 1.00D-09 XBig12= 1.41D-14 4.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 70 Test12= 7.01D-14 1.00D-09 XBig12= 1.09D-14 3.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 71 Test12= 7.01D-14 1.00D-09 XBig12= 1.84D-14 4.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 72 Test12= 7.01D-14 1.00D-09 XBig12= 1.65D-14 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 73 Test12= 7.01D-14 1.00D-09 XBig12= 1.12D-14 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 74 Test12= 7.01D-14 1.00D-09 XBig12= 1.37D-14 4.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 75 Test12= 7.01D-14 1.00D-09 XBig12= 1.36D-14 4.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 76 Test12= 7.01D-14 1.00D-09 XBig12= 8.32D-15 3.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 77 Test12= 7.01D-14 1.00D-09 XBig12= 1.58D-14 4.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 78 Test12= 7.01D-14 1.00D-09 XBig12= 9.50D-15 3.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 79 Test12= 7.01D-14 1.00D-09 XBig12= 2.31D-14 5.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 80 Test12= 7.01D-14 1.00D-09 XBig12= 1.62D-14 4.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 81 Test12= 7.01D-14 1.00D-09 XBig12= 1.59D-14 4.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 82 Test12= 7.01D-14 1.00D-09 XBig12= 1.25D-14 4.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 83 Test12= 7.01D-14 1.00D-09 XBig12= 1.36D-14 4.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 84 Test12= 7.01D-14 1.00D-09 XBig12= 1.16D-14 3.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 85 Test12= 7.01D-14 1.00D-09 XBig12= 1.69D-14 4.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 86 Test12= 7.01D-14 1.00D-09 XBig12= 9.03D-15 3.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 87 Test12= 7.01D-14 1.00D-09 XBig12= 9.19D-15 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 88 Test12= 7.01D-14 1.00D-09 XBig12= 1.49D-14 4.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 89 Test12= 7.01D-14 1.00D-09 XBig12= 9.14D-15 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 90 Test12= 7.01D-14 1.00D-09 XBig12= 1.13D-14 3.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 91 Test12= 7.01D-14 1.00D-09 XBig12= 1.28D-14 3.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 92 Test12= 7.01D-14 1.00D-09 XBig12= 7.41D-15 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 93 Test12= 7.01D-14 1.00D-09 XBig12= 1.94D-14 5.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 94 Test12= 7.01D-14 1.00D-09 XBig12= 1.23D-14 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 95 Test12= 7.01D-14 1.00D-09 XBig12= 6.06D-15 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 96 Test12= 7.01D-14 1.00D-09 XBig12= 1.15D-14 3.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 97 Test12= 7.01D-14 1.00D-09 XBig12= 4.93D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Inverted reduced A of dimension 2489 with in-core refinement.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 459.99 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr Frequency-dependent properties file 721 does not exist.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT234303.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Apr  5 08:08:43 2022</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-19.32282 -19.31640 -19.28067 -19.26858 -19.26731 -19.26130 -14.47246 -14.44458 -10.41174 -10.40122 -10.38837 -10.34226 -10.33393 -10.31963 -10.31691 -10.31458 -10.30771 -10.30183 -10.29667 -10.29434 -10.29299 -10.29029 -10.28830 -10.28366 -10.27093 -10.26719 -10.26494 -10.26444 -10.26149 -10.26018 -10.25609 -1.17354 -1.16056 -1.10223 -1.08189 -1.07813 -1.07668 -1.03170 -1.01198 -0.92035 -0.88555 -0.86751 -0.85765 -0.83896 -0.80185 -0.79001 -0.78318 -0.77386 -0.75041 -0.72612 -0.71790 -0.69907 -0.69426 -0.67370 -0.65832 -0.65507 -0.62855 -0.62123 -0.61100 -0.60099 -0.58835 -0.58196 -0.57090 -0.56924 -0.56142 -0.54607 -0.54071 -0.53762 -0.52182 -0.51892 -0.51507 -0.50108 -0.49764 -0.49418 -0.48704 -0.48344 -0.48023 -0.47643 -0.47263 -0.46890 -0.46471 -0.46035 -0.45713 -0.44998 -0.44599 -0.44304 -0.43786 -0.43128 -0.42975 -0.42926 -0.42278 -0.41634 -0.40983 -0.40432 -0.39676 -0.38898 -0.38754 -0.38345 -0.37937 -0.37736 -0.36903 -0.36366 -0.36015 -0.35559 -0.34781 -0.34488 -0.32727 -0.32263 -0.32045 -0.31277 -0.30167 -0.25186 -0.22840 -0.21863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="615">-0.14519 -0.03268 -0.02538 -0.01464 -0.00380 0.00735 0.00844 0.00887 0.01630 0.01790 0.02125 0.02252 0.02684 0.03117 0.03444 0.03484 0.03709 0.04029 0.04558 0.04693 0.04991 0.05269 0.05410 0.05704 0.06010 0.06599 0.06727 0.06888 0.07304 0.07737 0.07975 0.08635 0.08727 0.09314 0.09546 0.09816 0.09861 0.10309 0.10653 0.10770 0.10975 0.11493 0.11677 0.11870 0.12186 0.12487 0.12825 0.12897 0.13438 0.13650 0.13699 0.14049 0.14410 0.14748 0.14950 0.15283 0.15516 0.15821 0.15887 0.16035 0.16105 0.16376 0.16678 0.16725 0.17100 0.17248 0.17610 0.17870 0.17991 0.18136 0.18497 0.18760 0.18905 0.19297 0.19397 0.19596 0.19913 0.19993 0.20283 0.20548 0.20749 0.20892 0.21300 0.21494 0.21980 0.22181 0.22367 0.22545 0.22741 0.22830 0.22988 0.23216 0.23424 0.23535 0.23821 0.24126 0.24252 0.24277 0.24749 0.24832 0.24933 0.25169 0.25275 0.25676 0.25878 0.26013 0.26241 0.26434 0.26932 0.27029 0.27091 0.27602 0.27869 0.27965 0.28375 0.28586 0.28628 0.29057 0.29230 0.29357 0.29743 0.29789 0.29989 0.30483 0.30752 0.31141 0.31268 0.31347 0.31597 0.32091 0.32343 0.32561 0.32729 0.32937 0.32981 0.33573 0.33693 0.33786 0.34194 0.34699 0.35134 0.35183 0.35393 0.35779 0.35984 0.36555 0.36967 0.37221 0.37469 0.37492 0.37898 0.38165 0.38803 0.39211 0.39858 0.40365 0.40662 0.40924 0.41242 0.41756 0.42105 0.42419 0.42524 0.42886 0.44125 0.44492 0.44846 0.45013 0.45157 0.45660 0.46156 0.46925 0.47363 0.47548 0.48332 0.49002 0.49250 0.49838 0.50106 0.50466 0.51102 0.51362 0.52651 0.53245 0.54790 0.56165 0.58047 0.60304 0.64389 0.68121 0.68361 0.69440 0.70115 0.70330 0.70559 0.70735 0.71129 0.71593 0.72165 0.72966 0.73490 0.74011 0.74533 0.74966 0.75232 0.75681 0.76052 0.76559 0.76842 0.76896 0.77566 0.78440 0.78585 0.79006 0.79447 0.80278 0.80453 0.81196 0.81444 0.82405 0.82646 0.83032 0.83353 0.83883 0.84160 0.84920 0.86587 0.87251 0.87552 0.88059 0.88236 0.89141 0.89350 0.90120 0.90636 0.90882 0.91497 0.92852 0.93092 0.93256 0.93600 0.94048 0.95509 0.95728 0.96440 0.96737 0.97215 0.97845 0.98521 0.98876 0.99619 1.00129 1.01124 1.01567 1.02064 1.03183 1.03746 1.04075 1.04550 1.05117 1.05912 1.07172 1.07793 1.08326 1.08614 1.09284 1.10229 1.10290 1.11165 1.11485 1.12768 1.13021 1.13972 1.14577 1.14620 1.15481 1.15844 1.16146 1.17227 1.17353 1.17667 1.18497 1.19209 1.19877 1.20294 1.20579 1.21019 1.21672 1.21849 1.22115 1.22687 1.23414 1.24219 1.24851 1.25131 1.25412 1.25910 1.26414 1.27370 1.28392 1.29066 1.29885 1.29963 1.30738 1.31230 1.32143 1.32333 1.32826 1.33854 1.34685 1.35362 1.35773 1.36463 1.36905 1.37724 1.38598 1.39046 1.40022 1.40379 1.40683 1.41025 1.41931 1.42855 1.43215 1.44117 1.44671 1.45301 1.45829 1.46360 1.48003 1.48273 1.48608 1.49573 1.50324 1.50690 1.51710 1.53366 1.54054 1.54677 1.56399 1.57321 1.58353 1.60197 1.60561 1.61202 1.61982 1.62805 1.63431 1.63869 1.66569 1.66862 1.67896 1.68140 1.68947 1.70247 1.71139 1.71441 1.72109 1.73805 1.74283 1.75175 1.77409 1.78886 1.79261 1.80308 1.81397 1.82029 1.83022 1.83510 1.83952 1.84324 1.84634 1.85047 1.85704 1.86640 1.87046 1.87760 1.88185 1.89057 1.89339 1.89582 1.89751 1.90458 1.90878 1.91521 1.91956 1.92755 1.93187 1.93662 1.93970 1.94587 1.95215 1.95803 1.96298 1.96916 1.97664 1.97852 1.98325 1.99443 2.00007 2.00649 2.01152 2.01502 2.02069 2.02989 2.03729 2.03897 2.04459 2.05041 2.06178 2.06703 2.07366 2.08769 2.09009 2.09081 2.09583 2.10340 2.11027 2.11628 2.13004 2.14064 2.14882 2.15161 2.15385 2.16268 2.16399 2.17415 2.17760 2.18413 2.18523 2.19370 2.20007 2.20255 2.20757 2.21511 2.22953 2.24597 2.25428 2.25996 2.26591 2.27899 2.28460 2.29374 2.29953 2.30456 2.31030 2.32517 2.33151 2.33706 2.34881 2.35145 2.38171 2.39113 2.39988 2.41439 2.41813 2.42124 2.43675 2.44402 2.45092 2.45666 2.46812 2.47000 2.47145 2.47429 2.48377 2.49207 2.50666 2.51451 2.51737 2.52368 2.53099 2.53516 2.54586 2.55429 2.56082 2.57185 2.57936 2.58073 2.58613 2.58686 2.60140 2.60879 2.61441 2.62027 2.62330 2.63468 2.63960 2.64621 2.65212 2.66515 2.67116 2.67328 2.68830 2.69256 2.69457 2.69919 2.70739 2.70990 2.72224 2.72909 2.73108 2.73495 2.74123 2.74711 2.75861 2.76462 2.77393 2.78282 2.78397 2.79176 2.79708 2.80584 2.81523 2.82156 2.82746 2.82850 2.83857 2.85819 2.86219 2.86957 2.87169 2.87957 2.88555 2.89420 2.89605 2.90345 2.91581 2.92365 2.93645 2.94362 2.95747 2.96471 2.97739 2.98286 3.00172 3.01557 3.02097 3.03406 3.05092 3.05810 3.05901 3.06847 3.09827 3.10892 3.13189 3.14887 3.16476 3.18274 3.20090 3.22914 3.24335 3.27476 3.27877 3.30320 3.31427 3.35497 3.36066 3.36606 3.37301 3.38491 3.39304 3.40636 3.41846 3.42418 3.43160 3.44965 3.46871 3.48488 3.50436 3.50635 3.52230 3.52846 3.53097 3.55090 3.55553 3.56839 3.57541 3.59617 3.60722 3.61721 3.62873 3.67212 3.82664 4.30022 4.35662 4.36401 4.38822 4.40992 4.43075 4.44951 4.47077 4.48861 4.51097 4.52379 4.55069 4.55216 4.56321 4.59970 4.62823 4.64922 4.65988 4.66516 4.71709 4.73572 4.75078 4.77695 4.78175 4.83051 4.84506 4.86905 4.97827 5.04166 5.16657 5.35981</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" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">C C C C C C C C H H H O C H H H N H C H H C H H N C H C C H H C C H H C H H C O O C H H H C H H H C C H H O H C O H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">2.166671 -1.263337 -0.448952 0.323762 -0.404479 -0.829679 0.557565 0.232691 0.184386 0.179281 0.175814 -0.334919 -0.208575 0.171048 0.176801 0.170967 0.021458 0.339338 -0.390349 0.177439 0.181472 -0.167187 0.176704 0.184855 0.105180 -0.185186 0.211865 -0.002838 -0.709114 0.269838 0.296472 0.090047 -0.307758 0.178621 0.178745 -0.427438 0.252502 0.274807 -0.650248 -0.252084 -0.079765 -0.165769 0.211609 0.192684 0.190533 -0.494006 0.213508 0.203845 0.199654 -0.197612 -0.196627 0.172272 0.186449 -0.607143 0.423728 0.329087 -0.446547 0.177292 -0.423457 0.414076</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                        <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="31">1 2 3 4 5 6 7 8 12 13 17 19 22 25 26 28 29 32 33 36 39 40 41 42 46 50 51 54 56 57 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C O C N C C N C C C C C C C O O C C C C O C O O</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">2.166671 -1.263337 -0.264566 0.503043 -0.404479 -0.653865 0.557565 0.232691 -0.334919 0.310241 0.360796 -0.031437 0.194372 0.105180 0.026680 -0.002838 -0.142803 0.289702 0.049609 0.099871 -0.650248 -0.252084 -0.079765 0.429057 -0.076653 -0.197612 0.162094 -0.183415 0.506379 -0.446547 -0.009381</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">656.576 25.754 393.691 -61.640 -7.778 329.715</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">633.979 17.114 426.870 -51.731 -14.309 363.597</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">-66.8774 -7.4924 -0.7139 -0.0032 -0.0029 -0.0022 2.4834 15.1928 19.4668</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
