<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6498"
                        y3="-0.6052"
                        z3="0.2505"/>
                  <atom elementType="O" id="a2" x3="0.6373" y3="1.3656" z3="0.8937"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.3041"
                        y3="-0.3738"
                        z3="-0.1723"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.9774"
                        y3="-0.9886"
                        z3="-0.1456"/>
                  <atom elementType="C" id="a5" x3="5.6424" y3="0.1688" z3="1.1429"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.3096"
                        y3="-1.3465"
                        z3="-0.5980"/>
                  <atom elementType="C" id="a7" x3="2.9217" y3="0.0297" z3="0.2545"/>
                  <atom elementType="C" id="a8" x3="6.9923" y3="0.8656" z3="1.1185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.9739"
                        y3="-1.9213"
                        z3="-1.9637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8748"
                        y3="-0.2150"
                        z3="0.1907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0072"
                        y3="1.2296"
                        z3="-0.1385"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0387"
                        y3="-1.1288"
                        z3="0.1410"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6387"
                        y3="-0.6516"
                        z3="0.5146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5888"
                        y3="0.1848"
                        z3="0.5916"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3059"
                        y3="2.1169"
                        z3="0.8736"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3269"
                        y3="-1.7853"
                        z3="-1.0407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.8268"
                        y3="1.6330"
                        z3="-1.4445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8061"
                        y3="-1.3013"
                        z3="1.2774"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4304"
                        y3="3.4716"
                        z3="0.5651"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4234"
                        y3="-2.6460"
                        z3="-1.0878"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.9512"
                        y3="2.9876"
                        z3="-1.7529"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9028"
                        y3="-2.1621"
                        z3="1.2302"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.2530"
                        y3="3.9068"
                        z3="-0.7480"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.2113"
                        y3="-2.8345"
                        z3="0.0476"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6778"
                        y3="-1.3584"
                        z3="-1.1323"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9389"
                        y3="-1.8516"
                        z3="0.5329"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9431"
                        y3="0.9536"
                        z3="1.4421"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6339"
                        y3="-0.6024"
                        z3="1.9232"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.2867"
                        y3="-0.8658"
                        z3="-0.7117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.4239"
                        y3="-2.1628"
                        z3="0.1265"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9124"
                        y3="0.8720"
                        z3="-0.4481"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0697"
                        y3="0.4036"
                        z3="1.2708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.8275"
                        y3="0.1591"
                        z3="1.0875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.0783"
                        y3="1.5564"
                        z3="0.2726"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.1182"
                        y3="1.4549"
                        z3="2.0341"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1640"
                        y3="-2.6560"
                        z3="-1.9223"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7112"
                        y3="-1.1378"
                        z3="-2.6830"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.8483"
                        y3="-2.4480"
                        z3="-2.3631"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.4876"
                        y3="-1.7093"
                        z3="0.7243"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.4454"
                        y3="1.7895"
                        z3="1.9000"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.7202"
                        y3="-1.6477"
                        z3="-1.9316"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.5905"
                        y3="0.9264"
                        z3="-2.2350"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.5754"
                        y3="-0.7842"
                        z3="2.2046"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.6650"
                        y3="4.1874"
                        z3="1.3475"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6637"
                        y3="-3.1698"
                        z3="-2.0084"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.8127"
                        y3="3.3269"
                        z3="-2.7753"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.5163"
                        y3="-2.3091"
                        z3="2.1144"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.3496"
                        y3="4.9616"
                        z3="-0.9882"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.0651"
                        y3="-3.5047"
                        z3="0.0110"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22625.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000021591.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000021591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 14 14 4 5 6 7 25 26 8 27 28 9 29 30 31 32 33 34 35 36 37 38 11 12 13 15 17 16 18 14 39 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4216 1.3661 1.2198 1.4625 1.4624 1.4623 1.5204 1.0955 1.0985 1.5193 1.0929 1.0971 1.5193 1.0949 1.0974 1.0969 1.093 1.0944 1.0955 1.0961 1.0943 1.0956 1.0961 1.4875 1.4806 1.3504 1.3787 1.3787 1.3822 1.3821 1.4874 1.0888 1.3949 1.0863 1.3948 1.0866 1.3948 1.0863 1.395 1.0864 1.3947 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0862 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">7 4 4 5 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 1 1 1 4 4 31 5 5 5 33 33 34 6 6 6 36 36 37 11 11 12 10 10 15 10 10 16 10 10 14 1 1 2 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">14 5 6 6 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 13 13 15 17 17 16 18 18 14 39 39 2 13 13 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">115.8441 110.4514 110.454 110.4596 110.6802 111.9354 111.9221 105.8559 109.8353 106.3528 111.1774 111.3844 112.1498 104.0971 109.9186 107.7639 111.1868 110.5994 111.9756 105.6614 109.5752 107.5893 108.7472 109.4854 106.055 110.5874 112.3214 109.5151 112.4854 111.7985 109.5852 108.9836 106.4442 107.2752 112.5534 111.8758 109.4551 109.1187 106.3544 107.1986 121.4646 116.6504 121.8765 118.8041 118.8243 122.3716 119.0617 119.0731 121.8652 125.8777 119.1637 114.9461 126.2115 107.6291 126.1566 118.8153 121.8328 119.3519 119.0711 121.6274 119.3014 118.8108 121.8342 119.355 119.0605 121.6301 119.3094 119.994 120.001 120.005 120.0 120.0115 119.9885 119.998 120.0104 119.9916 120.0002 120.0012 119.9986 120.0103 119.9973 119.9924 120.003 120.0037 119.9933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 15 15 10 10 18 18 10 10 16 16 10 10 39 39 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">4 31 32 2 13 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 17 15 17 16 18 16 18 14 39 14 39 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 1 2 1 2 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-179.9968 -59.0671 59.0036 -0.0036 179.427 59.2692 177.0987 -63.6098 -178.234 -60.4046 58.8869 -177.5058 -61.897 58.9776 60.0008 175.6096 -63.5158 57.5015 174.5654 -65.4478 179.9935 -62.9426 57.0441 179.2567 59.0068 -63.6747 57.7705 -62.4794 174.8391 -56.6607 -176.9106 60.4079 -74.7501 48.2552 167.0561 165.2191 -71.7756 47.0253 50.0315 173.0369 -68.1623 -75.7513 47.5413 166.2104 164.2119 -72.4955 46.1736 48.5671 171.8597 -69.4712 90.0028 -89.9988 -91.039 88.9594 89.996 -90.0092 -88.9075 91.0873 1.0487 -177.5928 -179.9977 1.3607 -179.9862 0.0532 0.0155 -179.9451 179.991 -0.0712 -0.0107 179.9271 -179.9898 0.0675 0.0156 -179.9271 179.9866 -0.0666 -0.0189 179.928 -148.8035 30.6275 29.8882 -150.6808 -0.0125 -179.9839 179.9491 -0.0223 -0.0103 -179.9898 179.9338 -0.0457 0.003 179.9768 -179.9364 0.0374 0.0168 179.9924 -179.9314 0.0443 0.0053 -179.9798 179.9766 -0.0085 0.0087 -179.9984 179.9882 -0.0188 -0.0004 179.9847 -179.9743 0.0108 -0.0119 179.9951 -179.9876 0.0194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 15128 LenP2D= 45933.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 290 RedAO= T EigKep= 8.37D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 259</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00191 0.00331 0.00388 0.00517 0.00586 0.00690 0.00872 0.00890 0.01119 0.01341 0.01767 0.01950 0.02034 0.02125 0.02148 0.02156 0.02157 0.02158 0.02159 0.02162 0.02164 0.02174 0.02192 0.02214 0.02235 0.02249 0.02269 0.02289 0.02319 0.02354 0.02391 0.02583 0.03038 0.04169 0.04428 0.04632 0.05494 0.05529 0.05574 0.05585 0.05619 0.05645 0.05710 0.05715 0.05724 0.06453 0.09062 0.09516 0.09561 0.11074 0.12701 0.12924 0.13002 0.13589 0.15530 0.15696 0.15972 0.15981 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16011 0.16017 0.16020 0.16027 0.16076 0.16180 0.16249 0.18371 0.19578 0.20040 0.21712 0.21974 0.21997 0.22015 0.22046 0.22080 0.22955 0.23047 0.23529 0.23889 0.24303 0.24577 0.24804 0.25031 0.25773 0.27400 0.30397 0.30456 0.30631 0.31045 0.33715 0.33878 0.33951 0.34003 0.34033 0.34121 0.34143 0.34172 0.34182 0.34243 0.34301 0.34322 0.34450 0.34541 0.34599 0.34964 0.35173 0.35209 0.35225 0.35251 0.35261 0.35264 0.35268 0.35271 0.35281 0.35310 0.36144 0.36687 0.37604 0.39215 0.40743 0.42408 0.42526 0.43139 0.44025 0.46214 0.46385 0.46491 0.47638 0.47815 0.48561 0.49212 0.49606 0.50250 0.50774 0.60401 0.92124</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.36453321D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252780 0.00000317 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000045 0.000007 0.009035 0.002528</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.243401e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 14 14 4 5 6 7 25 26 8 27 28 9 29 30 31 32 33 34 35 36 37 38 11 12 13 15 17 16 18 14 39 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.488 1.4156 1.2572 1.484 1.4888 1.4867 1.5337 1.104 1.1156 1.5406 1.1061 1.1198 1.5406 1.1052 1.1199 1.1043 1.105 1.1051 1.1037 1.1061 1.1053 1.1038 1.1062 1.4944 1.4985 1.381 1.4236 1.4206 1.4238 1.4242 1.4748 1.0949 1.4109 1.0957 1.4109 1.095 1.4099 1.0933 1.4103 1.0957 1.4143 1.0956 1.4143 1.0956 1.4147 1.0954 1.4148 1.0957 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">7 4 4 5 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 1 1 1 4 4 31 5 5 5 33 33 34 6 6 6 36 36 37 11 11 12 10 10 15 10 10 16 10 10 14 1 1 2 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">14 5 6 6 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 13 13 15 17 17 16 18 18 14 39 39 2 13 13 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">115.8566 112.7422 113.5476 113.3404 110.0108 109.4868 112.5557 108.5853 109.3654 106.7152 112.9822 107.7538 111.222 108.498 109.848 106.2532 112.8751 107.6236 111.4416 108.4295 109.7989 106.3948 106.4763 109.3905 109.177 111.1294 112.5432 108.0787 111.907 110.069 110.4563 107.9137 107.5955 108.7949 111.9191 110.0597 110.4762 107.9228 107.5602 108.7976 116.9625 125.2246 117.8103 119.6379 121.7926 118.5454 120.5875 121.1761 118.2319 128.8839 118.2479 112.8019 121.6874 107.9562 130.3469 120.8245 119.3868 119.7824 120.8498 119.3145 119.8268 120.6193 119.5612 119.8192 120.8905 119.4291 119.6506 120.0446 119.7893 120.1657 120.2808 119.6812 120.0379 120.3619 119.586 120.0503 120.251 119.7338 120.0119 119.588 120.2191 120.1929 119.4848 120.2792 120.234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 15 15 10 10 18 18 10 10 16 16 10 10 39 39 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">4 31 32 2 13 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 17 15 17 16 18 16 18 14 39 14 39 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 1 2 1 2 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">171.1471 -68.6798 49.4015 -0.7492 -179.7425 85.649 -155.0975 -36.5859 -143.7119 -24.4585 94.0532 -153.0842 -33.2396 82.838 76.1722 -163.9832 -47.9056 74.1258 -166.2673 -49.976 -155.5331 -35.9262 80.3651 -177.7391 63.2172 -58.1574 62.4584 -56.5853 -177.9599 -53.6341 -172.6778 65.9476 -61.61 58.3814 178.5384 178.9737 -61.0349 59.1221 63.218 -176.7906 -56.6336 -61.5503 58.4542 178.6213 179.3087 -60.6868 59.4803 63.4492 -176.5464 -56.3793 44.4852 -133.7014 -136.1131 45.7004 35.431 -145.3568 -144.0165 35.1957 8.7732 -174.4217 -171.8297 4.9754 -179.3943 1.5195 -1.149 179.7649 178.2577 -1.5356 0.052 -179.7413 177.9736 -0.9395 -1.2614 179.8255 -178.4097 3.5807 0.8205 -177.1891 175.0605 -3.8154 -1.8866 179.2375 1.3407 -178.8992 -179.5767 0.1834 0.8273 -179.0823 179.7349 -0.1748 0.8543 -179.6349 -179.3529 0.1579 0.0573 -179.2805 178.0626 -1.2752 -0.4196 179.4848 179.8212 -0.2744 0.077 179.5674 179.9863 -0.5232 -0.6707 179.4249 179.8208 -0.0836 -0.5155 179.9938 178.8204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.6498"
                                 y3="-0.6052"
                                 z3="0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.6373" y3="1.3656" z3="0.8937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.3041"
                                 y3="-0.3738"
                                 z3="-0.1723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.9774"
                                 y3="-0.9886"
                                 z3="-0.1456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="5.6424" y3="0.1688" z3="1.1429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.3096"
                                 y3="-1.3465"
                                 z3="-0.5980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.9217" y3="0.0297" z3="0.2545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="6.9923" y3="0.8656" z3="1.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.9739"
                                 y3="-1.9213"
                                 z3="-1.9637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8748"
                                 y3="-0.2150"
                                 z3="0.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0072"
                                 y3="1.2296"
                                 z3="-0.1385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0387"
                                 y3="-1.1288"
                                 z3="0.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6387"
                                 y3="-0.6516"
                                 z3="0.5146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5888"
                                 y3="0.1848"
                                 z3="0.5916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3059"
                                 y3="2.1169"
                                 z3="0.8736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.3269"
                                 y3="-1.7853"
                                 z3="-1.0407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.8268"
                                 y3="1.6330"
                                 z3="-1.4445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8061"
                                 y3="-1.3013"
                                 z3="1.2774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4304"
                                 y3="3.4716"
                                 z3="0.5651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4234"
                                 y3="-2.6460"
                                 z3="-1.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.9512"
                                 y3="2.9876"
                                 z3="-1.7529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9028"
                                 y3="-2.1621"
                                 z3="1.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.2530"
                                 y3="3.9068"
                                 z3="-0.7480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.2113"
                                 y3="-2.8345"
                                 z3="0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.6778"
                                 y3="-1.3584"
                                 z3="-1.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9389"
                                 y3="-1.8516"
                                 z3="0.5329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9431"
                                 y3="0.9536"
                                 z3="1.4421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6339"
                                 y3="-0.6024"
                                 z3="1.9232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.2867"
                                 y3="-0.8658"
                                 z3="-0.7117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.4239"
                                 y3="-2.1628"
                                 z3="0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.9124"
                                 y3="0.8720"
                                 z3="-0.4481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0697"
                                 y3="0.4036"
                                 z3="1.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.8275"
                                 y3="0.1591"
                                 z3="1.0875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.0783"
                                 y3="1.5564"
                                 z3="0.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.1182"
                                 y3="1.4549"
                                 z3="2.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.1640"
                                 y3="-2.6560"
                                 z3="-1.9223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.7112"
                                 y3="-1.1378"
                                 z3="-2.6830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.8483"
                                 y3="-2.4480"
                                 z3="-2.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.4876"
                                 y3="-1.7093"
                                 z3="0.7243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.4454"
                                 y3="1.7895"
                                 z3="1.9000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.7202"
                                 y3="-1.6477"
                                 z3="-1.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.5905"
                                 y3="0.9264"
                                 z3="-2.2350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.5754"
                                 y3="-0.7842"
                                 z3="2.2046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.6650"
                                 y3="4.1874"
                                 z3="1.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.6637"
                                 y3="-3.1698"
                                 z3="-2.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.8127"
                                 y3="3.3269"
                                 z3="-2.7753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.5163"
                                 y3="-2.3091"
                                 z3="2.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.3496"
                                 y3="4.9616"
                                 z3="-0.9882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.0651"
                                 y3="-3.5047"
                                 z3="0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4570 -1.9528 0.0078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0055</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.0470 -139.0356 -133.1683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2834 -0.0907 0.5669</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0367 -5.9520 -0.0847 -0.2834 -0.0907 0.5669</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.0761 40.2984 -0.8782 -60.6669 -65.4053 36.9892 -51.3541 5.9335 -11.3471 -2.5704</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12830.7297 -2993.1277 -1008.4515 206.8623 -63.9112 -14.0285 -26.5972 0.7330 -35.1081 -2585.1417 -2312.0693 -650.5276 56.0416 19.5751 33.1958</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.769223"
                                 y3="-0.686578"
                                 z3="-0.146919">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
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                           <bond atomRefs2="a8 a34" order="S"/>
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                           <bond atomRefs2="a9 a37" order="S"/>
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                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
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                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.174741 3.888707 1.474803 0.000000 5.696941 4.248140 9.139127 8.013173 9.390020 10.429904 6.729922 10.283233 10.678860 2.522729 1.423601 3.039544 3.712875 4.359563 0.000000 6.005317 5.645524 9.747274 8.362449 10.318507 10.753350 7.407463 11.496596 10.808367 2.538475 3.004862 1.423794 3.693000 5.056373 3.203185 0.000000 4.683620 2.920803 7.946191 6.932948 8.458528 9.153122 5.503682 9.221383 9.126721 2.547242 1.420595 3.742975 3.172671 3.310440 2.444897 4.035010 0.000000 4.897107 5.320208 8.424346 6.982720 8.877050 9.372073 6.356220 10.213217 9.666579 2.546208 3.796964 1.424183 2.972976 4.380882 4.161273 2.444156 5.030161 0.000000 6.736687 4.941145 9.985682 8.979367 10.177488 11.322399 7.599490 10.914479 11.542979 3.824768 2.464855 4.397775 4.936061 5.343920 1.410859 4.327604 2.825719 5.554596 0.000000 7.110966 6.983877 10.814074 9.383660 11.389804 11.747146 8.561640 12.639619 11.809557 3.836821 4.389644 2.465384 4.866707 6.298250 4.391838 1.410917 5.433107 2.821461 5.434573 0.000000 5.911915 3.871246 8.919242 8.040425 9.339934 10.169459 6.549195 9.937077 10.133024 3.837743 2.458900 4.903109 4.544783 4.535827 2.819223 4.961875 1.409901 6.227458 2.444868 6.292195 0.000000 6.205780 6.723701 9.641094 8.180777 10.103561 10.500808 7.672213 11.485538 10.778687 3.841809 4.963853 2.465649 4.347165 5.771103 5.128639 2.822124 6.207389 1.410260 6.450085 2.443704 7.330038 0.000000 6.834725 4.789418 9.891658 8.997635 10.160671 11.209042 7.525967 10.758765 11.299322 4.342639 2.848576 5.176067 5.278409 5.422730 2.447214 5.093198 2.450605 6.454219 1.414305 6.302499 1.414676 7.442466 0.000000 7.203207 7.453311 10.772683 9.309462 11.299481 11.638230 8.684173 12.641245 11.801716 4.352375 5.210442 2.854214 5.136906 6.605432 5.232538 2.450148 6.382167 2.449696 6.407151 1.414281 7.365028 1.414838 7.385070 0.000000 2.659902 4.691491 2.124632 1.104010 3.384519 2.518399 2.156452 4.635616 2.748364 6.220796 7.147407 7.086648 4.842694 4.032947 8.351427 8.318673 7.154004 6.976714 9.376153 9.272311 8.335067 8.094018 9.374665 9.178187 0.000000 2.602168 4.545246 2.171788 1.115563 2.619585 3.065392 2.175150 4.129828 4.001667 6.030560 6.956806 6.865836 4.703583 3.904966 7.953769 8.228745 7.206031 6.582802 9.001711 9.161181 8.358730 7.718996 9.189931 8.942599 1.780946 0.000000 3.941266 4.797297 2.108101 2.515919 1.106059 3.401440 2.832957 2.162904 4.619681 7.137278 7.646568 8.236347 5.973227 4.786802 8.472165 9.582383 7.703665 8.163479 9.239138 10.673416 8.555597 9.420693 9.283946 10.607823 3.590532 2.472330 0.000000 5.018828 6.352216 2.162699 2.948978 1.119762 2.684886 3.978982 2.190624 4.196777 8.431057 9.127243 9.382747 7.174469 6.129268 9.998471 10.762730 9.245107 9.114454 10.864132 11.744562 10.189612 10.256546 10.959144 11.521957 3.734250 2.736718 1.780594 0.000000 5.769927 7.176928 2.103946 3.401793 2.541624 1.105155 4.537183 2.735926 2.161328 9.448933 10.135900 10.465432 8.106450 6.983034 11.238767 11.740977 9.965001 10.351862 12.069243 12.760717 10.905510 11.498459 11.921104 12.655791 3.596856 3.896391 3.616048 2.648570 0.000000 5.040581 6.904813 2.163763 2.703388 2.942482 1.119933 4.170156 3.890692 2.190102 8.660781 9.567944 9.486172 7.284110 6.406765 10.689097 10.774844 9.582593 9.203051 11.680731 11.666494 10.687643 10.236239 11.686121 11.426891 2.571480 2.932000 3.788459 2.733665 1.781659 0.000000 2.127146 2.832905 2.768094 2.189215 3.735312 3.841388 1.104302 4.514674 3.843412 5.310898 5.761637 6.563891 4.110996 2.802451 6.985299 7.676687 5.400212 6.924874 7.744993 8.884369 6.362329 8.245901 7.476838 9.142595 2.486716 3.101093 3.534828 4.627194 4.623467 4.481236 0.000000 2.124954 2.562071 2.749745 2.207402 2.979750 4.192048 1.105004 3.874719 4.795880 5.158271 5.562744 6.416539 4.026149 2.659778 6.540425 7.666175 5.480627 6.636856 7.300433 8.866948 6.382228 7.994472 7.236144 9.017733 3.098944 2.586430 2.297328 3.826213 4.809697 4.702394 1.788258 0.000000 6.359633 7.195306 2.831198 4.272735 2.205693 2.942961 4.955251 1.105065 3.978418 9.848161 10.291337 11.011172 8.614557 7.318693 11.238151 12.304677 10.067323 11.001012 11.890809 13.428151 10.806978 12.246134 11.694910 13.407862 4.918702 4.674507 3.099933 2.575023 2.160785 3.669133 5.079481 4.739309 0.000000 5.511267 5.839472 2.777897 3.955958 2.181438 3.608756 4.063742 1.103707 4.432425 8.724014 8.967366 10.005693 7.601337 6.201410 9.865581 11.242034 8.645452 10.175459 10.393039 12.454352 9.259803 11.501512 10.115850 12.579137 4.784192 4.483871 2.505179 3.106819 3.292069 4.497502 4.094767 3.589218 1.785956 0.000000 6.325978 6.861301 3.476375 4.611240 2.188188 4.151597 5.024815 1.106120 5.375144 9.500223 9.839588 10.670025 8.380938 7.095176 10.602174 11.990322 9.731959 10.643224 11.189278 13.122681 10.386398 11.904522 11.093607 13.090239 5.527339 4.741140 2.499670 2.511325 3.640587 4.711516 5.381570 4.453416 1.784287 1.796756 0.000000 4.521006 6.171079 2.827763 2.913367 4.278190 2.206040 3.752811 5.019546 1.105344 7.934970 8.740748 8.840732 6.604364 5.726707 10.043853 9.941417 8.475327 8.856675 10.961854 10.904526 9.552196 9.930428 10.744827 10.905069 2.179577 3.775850 4.894063 4.677068 3.098864 2.576193 3.456867 4.633871 4.866030 5.073878 6.079626 0.000000 5.347193 6.506914 2.775066 3.577373 3.985751 2.181401 4.180397 4.158848 1.103838 8.819393 9.393501 9.912298 7.531034 6.395152 10.656178 11.014517 8.948649 10.064784 11.406451 12.099062 9.839677 11.245284 11.038188 12.210771 3.346998 4.557360 4.741348 4.588786 2.501293 3.106453 3.683938 4.756041 3.822309 4.030260 5.257203 1.786390 0.000000 6.133275 7.729753 3.473584 4.134524 4.629804 2.188462 5.182670 5.020704 1.106170 9.658404 10.444582 10.567184 8.311388 7.371572 11.718768 11.699315 10.159475 10.512501 12.607157 12.645228 11.180774 11.560727 12.365444 12.586752 3.627032 4.857884 5.528507 4.831895 2.500820 2.509346 4.932577 5.880945 4.486024 5.242360 6.037335 1.784150 1.796933 0.000000 2.360095 3.351393 5.976049 4.533998 6.638350 6.910505 3.848040 7.938201 7.094604 2.130087 3.519748 2.625062 1.094946 2.150719 4.594156 3.904186 4.196716 2.657322 5.893660 4.850970 5.589368 3.921165 6.314804 4.864377 4.475372 4.380938 6.052965 7.019785 7.912156 6.877981 4.334998 4.340636 8.650054 7.841040 8.524319 6.290246 7.432992 7.984366 0.000000 5.983967 4.852964 9.456027 8.269275 9.638125 10.734201 7.110296 10.622073 11.081639 2.722283 2.181252 2.788753 3.927076 4.765608 1.095651 2.993240 3.438217 3.642724 2.174076 3.958693 3.914870 4.464659 3.438606 4.606232 8.613332 8.064512 8.693494 10.140560 11.555988 10.891512 7.507039 6.921415 11.591323 10.304897 10.887343 10.438643 11.153794 12.102551 4.634163 0.000000 6.279439 5.569878 10.007121 8.684583 10.607720 11.047429 7.592604 11.688873 11.017529 2.743035 2.699084 2.180129 3.988270 5.184827 2.890448 1.095031 3.458383 3.437754 3.765214 2.174093 4.200405 3.917146 4.340269 3.440416 8.657103 8.671474 9.867399 11.149656 12.015585 11.171985 7.728983 7.817431 12.502817 11.333671 12.203827 10.159933 11.119651 11.934717 4.415225 3.003487 0.000000 4.141893 2.580068 7.297488 6.304400 7.962571 8.417838 4.892654 8.721920 8.260899 2.765943 2.178467 4.034801 2.973327 2.904815 3.437637 4.435716 1.093253 5.243887 3.918954 5.820056 2.171628 6.458036 3.438971 6.706726 6.423181 6.704658 7.316583 8.782498 9.252845 8.879382 4.637223 5.029866 9.491332 8.129726 9.334632 7.577137 8.060868 9.269629 3.912365 4.344364 3.928781 0.000000 4.255914 4.973168 7.593675 6.166193 7.967889 8.543718 5.666260 9.340523 8.961300 2.758664 4.100881 2.182267 2.730349 3.954980 4.553666 3.438663 5.292189 1.095690 5.959056 3.916700 6.539739 2.172149 6.827247 3.439383 6.227348 5.660227 7.257850 8.137526 9.496324 8.328675 6.360891 5.919107 10.125750 9.380209 9.736390 8.213609 9.409067 9.804736 2.253656 4.059194 4.345879 5.425968 0.000000 7.661218 5.900654 10.865723 9.871152 10.961261 12.230304 8.520997 11.682686 12.521625 4.695941 3.454028 5.067383 5.844514 6.294444 2.174123 4.896339 3.921303 6.103718 1.095619 5.817435 3.440171 6.859205 2.181269 6.742082 10.312571 9.822732 9.980077 11.609518 12.953404 12.565359 8.726909 8.155594 12.690559 11.183689 11.880468 11.962588 12.397623 13.591390 6.753932 2.499396 4.398900 5.014531 6.530584 0.000000 8.070286 7.807553 11.790508 10.370269 12.398889 12.715498 9.502920 13.620140 12.709470 4.709859 5.040802 3.453730 5.805629 7.201506 4.932004 2.173000 5.949193 3.917050 5.769555 1.095607 6.643657 3.438515 6.573870 2.179866 10.231621 10.194932 11.684173 12.785840 13.735391 12.660659 9.755742 9.812296 14.406468 13.391923 14.117763 11.782223 12.964485 13.537642 5.847030 4.570524 2.498080 6.369812 5.012290 6.065779 0.000000 6.339268 4.252646 9.071516 8.311984 9.548553 10.276270 6.799785 10.017339 10.124942 4.715831 3.447166 5.834305 5.252000 5.045338 3.914622 5.868349 2.170907 7.166953 3.439151 7.190630 1.095422 8.283516 2.180202 8.300757 8.580188 8.758377 8.835288 10.470503 10.970067 10.884584 6.443666 6.650895 10.835712 9.250156 10.509780 9.578054 9.724958 11.156311 6.279020 5.010263 5.049065 2.494384 7.455233 4.348339 7.486907 0.000000 6.615133 7.391548 9.821109 8.370722 10.228752 10.607953 8.043836 11.664052 10.969380 4.717690 5.911001 3.454395 5.022541 6.370631 6.060234 3.917692 7.171165 2.173049 7.392692 3.438260 8.322189 1.095694 8.426590 2.180161 8.272513 7.792162 9.580107 10.262249 11.591294 10.234334 8.707837 8.375933 12.396244 11.781631 12.046284 10.145974 11.525556 11.697234 4.442672 5.326914 5.012721 7.385720 2.495831 7.754991 4.346749 9.280485 0.000000 7.815549 5.675592 10.713799 9.902529 10.936141 12.045051 8.405972 11.425797 12.121319 5.438527 3.944478 6.239177 6.355066 6.414559 3.441263 6.065235 3.443249 7.514733 2.182079 7.206886 2.182133 8.459559 1.095906 8.332339 10.311558 10.129972 10.056602 11.769966 12.709205 12.576099 8.302102 8.055410 12.365285 10.724987 11.723020 11.608194 11.791280 13.191844 7.400559 4.344709 5.255619 4.343067 7.899530 2.516438 7.377061 2.514365 9.446062 0.000000 8.214675 8.543535 11.723165 10.251092 12.250267 12.537116 9.698637 13.621833 12.698408 5.448030 6.276926 3.949898 6.205651 7.674875 6.218570 3.443572 7.437687 3.442834 7.328953 2.182517 8.376587 2.182536 8.337831 1.095684 10.080967 9.843733 11.576093 12.419625 13.562334 12.267066 10.171695 10.052758 14.372294 13.596764 14.062488 11.785473 13.151122 13.442688 5.867545 5.541068 4.345681 7.767068 4.343808 7.574607 2.515188 9.306763 2.514622 9.244726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3451705 0.0911848 0.0773239</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 14782 LenP2D= 44667.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 290 RedAO= T EigKep= 9.25D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 273 273 273 274 274 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.54022573373</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.69803491790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157809184174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.81284325068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114808332782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.91111899343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.901724257250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.91793071240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.006811718964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.99013287455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072202162149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00271068654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012577811990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00357613550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865448963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00380951771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233382207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00383141023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021892525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00370665171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124758526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371120654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004554833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00370949895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001707586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371189084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002391889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371200831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371201120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371201124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.00371201130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1019.00371201</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.015525436272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.195307699410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.249331903341e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   402653184 MDV=   402479787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402479787 LenY=   402395246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.79782013e-01 -7.68276968e-01 3.06686501e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006258237 -0.027252002 -0.008029964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014069498 0.047826121 0.012343038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004486303 0.003157601 -0.001283580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014559211 0.004492814 -0.005255218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009792488 0.019536500 -0.001278494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004114919 0.003068502 -0.019043267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021293845 0.011364623 0.005103146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011253395 0.001879478 0.008203806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209594 -0.010889062 -0.007396886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013794188 0.010120010 0.002785774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009295666 -0.034809177 0.006742214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026774443 0.022109780 0.000295795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007414356 -0.016147154 0.005580932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037609163 -0.038168080 -0.008675161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008988401 0.017001728 0.015240440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004566993 -0.009773293 -0.019460137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001350112 0.007363851 -0.021785523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012314078 -0.001775346 0.018453645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231136 0.007327996 0.009770804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203268 -0.006399698 -0.010683173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922485 0.005135851 -0.012074217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007460458 -0.001950886 0.010178205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058411 0.012558518 -0.003663309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010748305 -0.008280099 -0.000345210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189224 -0.001319860 -0.005813003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001410641 -0.010353290 0.010325826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009535841 0.000760780 -0.000588801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001019947 -0.010848658 0.010612809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507321 0.005777807 0.004546639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001790716 -0.010681336 0.010707593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003237650 0.006172492 -0.001773513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330881 0.006854040 0.004687084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005876069 -0.002724219 -0.001528823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001351416 0.001840393 -0.005475153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207727 0.003561087 0.005782282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005508510 -0.003380384 -0.001437857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002146127 0.005249607 -0.001666167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005210950 -0.003712085 -0.002791022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002147100 -0.005785075 -0.000217384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729398 -0.004070981 0.004525279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004787469 0.002339770 -0.003103002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360865 -0.005916497 -0.002628438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003429326 0.003800594 0.003638773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021328 0.004602128 0.004805479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472535 -0.003363320 -0.005548846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949843 0.002341996 -0.006344031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003689723 -0.001071363 0.005343868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527184 0.006555910 -0.001543148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005280980 -0.004128112 -0.000240106</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047826121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010647142</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04697920882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699129840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012089582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699119615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699133661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699135785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699136121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699136160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699136159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04699136160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1019.04699136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.013762955307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.099574253536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.202630244175e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   402653184 MDV=   402479787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402479787 LenY=   402395246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.791311 -18.745439 -13.984416 -10.016830 -9.939856 -9.938941 -9.926331 -9.918606 -9.917632 -9.916672 -9.916211 -9.915906 -9.914808 -9.914310 -9.914064 -9.913102 -9.911831 -9.907824 -9.907003 -9.905934 -9.904650 -9.903843 -9.879832 -9.879243 -0.989711 -0.913667 -0.832333 -0.795470 -0.776273 -0.740129 -0.698221 -0.684036 -0.683488 -0.678619 -0.673295 -0.667290 -0.637226 -0.598358 -0.564478 -0.556661 -0.553930 -0.545278 -0.541192 -0.518445 -0.504267 -0.484254 -0.476047 -0.454964 -0.436585 -0.435772 -0.422794 -0.411996 -0.410360 -0.407863 -0.404636 -0.397717 -0.394232 -0.385048 -0.380833 -0.379297 -0.375795 -0.373009 -0.367795 -0.349890 -0.347908 -0.335211 -0.332525 -0.330814 -0.324105 -0.318747 -0.315540 -0.310554 -0.308597 -0.305910 -0.299562 -0.298767 -0.294665 -0.288981 -0.283588 -0.267335 -0.243009 -0.235878 -0.233945 -0.226605 -0.211444 -0.203384 -0.158332 -0.098708 -0.048451 -0.045153 -0.031264 -0.018343 0.039551 0.060258 0.086644 0.088524 0.090113 0.093958 0.095867 0.099886 0.107026 0.107330 0.120779 0.124741 0.127272 0.128375 0.132602 0.134203 0.136413 0.140909 0.147558 0.147988 0.151287 0.152513 0.155229 0.161969 0.168357 0.173295 0.175274 0.181983 0.188773 0.190245 0.192668 0.195367 0.200179 0.202328 0.209123 0.211500 0.215719 0.219831 0.221190 0.223368 0.225832 0.235413 0.240438 0.250885 0.255617 0.257659 0.267736 0.273779 0.275966 0.282315 0.284864 0.290790 0.295984 0.299387 0.303280 0.308692 0.312014 0.319191 0.320024 0.322401 0.325884 0.338209 0.345900 0.347950 0.354738 0.359315 0.362838 0.364912 0.365833 0.374634 0.375891 0.379731 0.388211 0.390532 0.395584 0.397510 0.399900 0.404354 0.406282 0.416138 0.424242 0.429258 0.430956 0.437055 0.440823 0.448226 0.450051 0.459392 0.466495 0.471194 0.478989 0.482926 0.493460 0.494285 0.499309 0.503040 0.512376 0.531950 0.547171 0.561823 0.564568 0.567532 0.576920 0.592273 0.609017 0.613304 0.618351 0.623326 0.641561 0.646682 0.662270 0.676181 0.699093 0.713125 0.717136 0.731468 0.760762 0.778763 0.783047 0.808466 0.812322 0.828035 0.854403 0.864028 0.878452 0.886222 0.895310 0.899238 0.908284 0.915460 0.920935 0.925093 0.945210 0.951573 0.957143 0.965596 0.971205 0.981236 0.990680 1.025570 1.034884 1.046060 1.053087 1.059192 1.061356 1.074028 1.082392 1.092655 1.099252 1.112386 1.118522 1.122513 1.129117 1.147664 1.161611 1.174020 1.178077 1.190293 1.198350 1.201917 1.217173 1.263731 1.280363 1.297517 1.347351 1.357608 1.367587 1.389728 1.417928 1.493927 1.509420 1.519753 1.693742 1.778392 22.267720 22.413311 22.466416 22.495959 22.527882 22.538207 22.547522 22.557322 22.560000 22.593098 22.606012 22.630064 22.644761 22.650624 22.657748 22.666677 22.678792 22.687048 22.743756 22.771921 22.778965 31.539848 41.523436 41.572880</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">29.115808 29.116905 22.049862 15.956582 15.958306 15.954581 15.954074 15.953807 15.957570 15.959270 15.959351 15.955995 15.955348 15.954741 15.955647 15.954395 15.953029 15.956062 15.954214 15.955868 15.954154 15.955730 15.957127 15.957121 2.477090 2.803373 1.726263 1.483267 1.495911 1.557206 1.563756 1.591343 1.393039 1.620595 1.626556 1.615630 1.577160 1.612505 1.501303 1.386702 1.478990 1.513119 1.489357 1.559197 1.335609 1.471223 1.030135 1.333010 1.280307 1.118925 1.298863 1.383768 1.410190 1.243160 1.334717 1.417821 1.161479 1.605360 1.193118 1.352848 1.268194 1.196799 1.305455 1.449255 1.342129 1.120940 1.165291 1.227421 1.059398 1.390876 1.240429 1.343343 1.287114 1.203111 1.424276 1.436852 1.702393 1.445581 1.383659 1.262274 2.236043 1.141749 1.333846 1.297803 1.870327 1.643903 1.704577 1.665892 1.357283 1.429615 1.442825 1.778297 1.891825 2.127532 1.156725 1.493895 1.142069 1.204345 1.193634 1.349647 1.416781 1.117548 1.291462 1.230367 1.395379 1.332695 1.189166 1.233997 1.475391 1.167441 1.233896 1.224115 1.517761 1.357043 1.265817 1.469921 1.112993 1.247373 0.963043 1.211093 1.234505 1.107527 1.393235 1.345943 1.637689 1.025931 1.290696 1.366790 1.437312 1.525772 0.886773 1.370480 1.142327 1.385906 1.446725 1.395120 1.178316 1.354877 1.284183 1.458672 1.350939 1.386751 1.323497 1.815027 1.359247 1.441849 1.374806 1.503941 1.542213 1.912552 1.551093 1.698072 1.471064 1.707266 1.791125 1.635457 1.864245 1.600292 1.578998 1.703255 1.571429 1.761563 1.809000 1.568780 2.282577 1.972959 1.441157 1.961220 1.953207 1.832145 2.350688 1.875770 2.008342 1.906518 1.898968 1.911566 2.203277 1.791719 1.869028 2.184814 2.405715 2.426052 1.931431 2.018184 2.159079 2.215142 1.968385 2.012790 1.941775 1.943884 2.314133 1.805067 2.229056 1.941433 1.680343 2.736050 2.096659 2.741875 2.508376 2.535111 1.914124 2.752511 2.122629 2.102577 2.346080 2.545509 2.552890 2.644059 2.304750 2.381218 2.440774 2.483292 2.484649 2.540274 2.737950 2.556150 2.846082 2.827807 2.945187 2.855165 2.968084 2.887764 2.918804 2.896637 2.832297 2.994541 2.915240 2.943328 2.937595 2.903604 2.926377 2.770025 2.914660 2.896259 2.605208 3.068996 2.849474 2.662285 2.715938 2.586507 2.701127 2.704604 2.597551 2.603102 2.684445 2.647355 2.717927 2.727884 2.860858 2.685208 2.737506 2.743286 2.780643 2.739570 2.816740 2.898738 2.757676 2.761442 2.712235 2.941006 2.963735 2.901457 3.047974 3.761410 5.010186 5.375698 57.410389 57.405661 57.406849 57.403657 57.405711 57.407571 57.406419 57.410987 57.405624 57.402667 57.399831 57.381255 57.383936 57.383672 57.392241 57.396658 57.400764 57.398981 57.394624 57.378500 57.382405 80.072395 105.849812 105.840133</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.013762955307D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14954.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T08:00:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.237673 -0.203495 -0.046534 -0.366055 -0.323223 -0.320958 -0.316510 -0.743032 -0.746053 0.143796 0.358742 0.348076 -0.451355 0.210039 -0.374949 -0.392988 -0.413345 -0.400175 -0.233448 -0.234695 -0.230215 -0.233817 -0.246360 -0.244115 0.243355 0.187352 0.221066 0.183702 0.231750 0.180540 0.238265 0.232939 0.222447 0.236465 0.218346 0.226324 0.235203 0.220030 0.265653 0.235404 0.244656 0.238771 0.245796 0.229221 0.233869 0.228610 0.234000 0.229615 0.234958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-9.93894 -9.92633 -9.91861 -9.91763 -9.91667 -9.91621 -9.91591 -9.91481 -9.91431 -9.91406 -9.91310 -9.91183 -9.90782 -9.90700 -9.90593 -9.90465 -9.90384 -9.87983 -9.87924 -0.98971 -0.91367 -0.83233 -0.79547 -0.77627 -0.74013 -0.69822 -0.68404 -0.68349 -0.67862 -0.67330 -0.66729 -0.63723 -0.59836 -0.56448 -0.55666 -0.55393 -0.54528 -0.54119 -0.51845 -0.50427 -0.48425 -0.47605 -0.45496 -0.43659 -0.43577 -0.42279 -0.41200 -0.41036 -0.40786 -0.40464 -0.39772 -0.39423 -0.38505 -0.38083 -0.37930 -0.37580 -0.37301 -0.36780 -0.34989 -0.34791 -0.33521 -0.33253 -0.33081 -0.32410 -0.31875 -0.31554 -0.31055 -0.30860 -0.30591 -0.29956 -0.29877 -0.29467 -0.28898 -0.28359 -0.26734 -0.24301 -0.23588 -0.23395 -0.22661 -0.21144 -0.20338 -0.15833</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.09871 -0.04845 -0.04515 -0.03126 -0.01834 0.03955 0.06026 0.08664 0.08852 0.09011 0.09396 0.09587 0.09989 0.10703 0.10733 0.12078 0.12474 0.12727 0.12838 0.13260 0.13420 0.13641 0.14091 0.14756 0.14799 0.15129 0.15251 0.15523 0.16197 0.16836 0.17329 0.17527 0.18198 0.18877 0.19025 0.19267 0.19537 0.20018 0.20233 0.20912 0.21150 0.21572 0.21983 0.22119 0.22337 0.22583 0.23541 0.24044 0.25088 0.25562 0.25766 0.26774 0.27378 0.27597 0.28231 0.28486 0.29079 0.29598 0.29939 0.30328 0.30869 0.31201 0.31919 0.32002 0.32240 0.32588 0.33821 0.34590 0.34795 0.35474 0.35931 0.36284 0.36491 0.36583 0.37463 0.37589 0.37973 0.38821 0.39053 0.39558 0.39751 0.39990 0.40435 0.40628 0.41614 0.42424 0.42926 0.43096 0.43705 0.44082 0.44823 0.45005 0.45939 0.46650 0.47119 0.47899 0.48293 0.49346 0.49428 0.49931 0.50304 0.51238 0.53195 0.54717 0.56182 0.56457 0.56753 0.57692 0.59227 0.60902 0.61330 0.61835 0.62333 0.64156 0.64668 0.66227 0.67618 0.69909 0.71312 0.71714 0.73147 0.76076 0.77876 0.78305 0.80847 0.81232 0.82803 0.85440 0.86403 0.87845 0.88622 0.89531 0.89924 0.90828 0.91546 0.92094 0.92509 0.94521 0.95157 0.95714 0.96560 0.97121 0.98124 0.99068 1.02557 1.03488 1.04606 1.05309 1.05919 1.06136 1.07403 1.08239 1.09265 1.09925 1.11239 1.11852 1.12251 1.12912 1.14766 1.16161 1.17402 1.17808 1.19029 1.19835 1.20192 1.21717 1.26373 1.28036 1.29752 1.34735 1.35761 1.36759 1.38973 1.41793 1.49393 1.50942 1.51975 1.69374 1.77839 22.26772 22.41331 22.46642 22.49596 22.52788 22.53821 22.54752 22.55732 22.56000 22.59310 22.60601 22.63006 22.64476 22.65062 22.65775 22.66668 22.67879 22.68705 22.74376 22.77192 22.77897 31.53985 41.52344 41.57288</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="290">1.13241 0.85927 0.94947 0.91083 0.97614 1.17803 1.25466 0.17836 0.37997 0.46837 1.13253 0.85915 0.97598 0.85854 1.29896 1.04980 1.02771 0.43712 0.21749 0.38350 1.15938 0.83095 0.82661 0.75615 0.88726 1.07652 1.04769 0.05147 0.25445 0.21888 1.17432 0.81419 0.73209 0.63809 0.79927 0.89138 0.94728 0.03651 0.13669 0.21187 1.17436 0.81426 0.73464 0.61594 0.91534 0.89071 0.81341 0.13143 0.12923 0.10784 1.17436 0.81427 0.73450 0.61316 0.87215 0.86730 0.88138 0.14672 0.13538 0.08533 1.17445 0.81409 0.75248 0.60360 0.68625 0.91424 0.97298 0.01992 0.10162 0.22630 1.17426 0.81435 0.72725 0.67523 0.89222 0.89188 0.92025 0.17251 0.18357 0.21858 1.17426 0.81434 0.72730 0.67735 0.91623 0.92495 0.86270 0.22053 0.22894 0.12397 1.17444 0.81377 0.76099 0.43113 0.92686 0.89994 0.73779 -0.07864 -0.20271 0.20169 1.17434 0.81383 0.74893 0.49251 0.84959 0.88384 0.87120 0.06333 -0.10301 -0.07391 1.17437 0.81384 0.75124 0.48475 0.89704 0.86030 0.83811 -0.10867 -0.00004 0.00953 1.17432 0.81395 0.74410 0.60201 0.89528 0.93560 0.79913 0.06294 0.20512 0.27978 1.17462 0.81385 0.80050 0.25626 0.86778 0.83838 0.74185 0.08030 0.05003 0.16429 1.17440 0.81396 0.75312 0.55892 0.82268 0.91132 0.87259 0.18126 0.07158 0.22335 1.17440 0.81396 0.75376 0.56535 0.89043 0.88186 0.83390 0.06147 0.17405 0.23137 1.17441 0.81394 0.75754 0.55637 0.82987 0.90259 0.86774 0.18479 0.09724 0.17968 1.17440 0.81399 0.75254 0.56177 0.91894 0.85215 0.83693 0.19079 0.12001 0.18127 1.17441 0.81415 0.75406 0.52431 0.83776 0.90119 0.86904 0.20715 0.03992 0.11286 1.17441 0.81413 0.75542 0.52427 0.91650 0.85966 0.82963 0.15404 0.05096 0.14794 1.17441 0.81414 0.75503 0.52541 0.82903 0.90165 0.87767 0.14157 0.05713 0.15929 1.17441 0.81413 0.75473 0.52987 0.89483 0.87234 0.83816 -0.01116 0.17368 0.19074 1.17443 0.81415 0.75646 0.54011 0.82285 0.91804 0.85634 0.13930 0.15567 0.06302 1.17443 0.81415 0.75660 0.53848 0.90908 0.86828 0.82044 0.09859 0.14235 0.11851 0.51616 0.26551 0.51209 0.27881 0.51801 0.27341 0.51274 0.29725 0.51795 0.27693 0.51298 0.29881 0.51212 0.25151 0.51262 0.26150 0.51242 0.28068 0.50887 0.26143 0.50943 0.28375 0.51241 0.27792 0.50898 0.26260 0.50945 0.28415 0.51130 0.23191 0.51546 0.23027 0.51435 0.22377 0.51528 0.23180 0.51546 0.23201 0.51608 0.25618 0.51569 0.25420 0.51596 0.25504 0.51576 0.25502 0.51591 0.25521 0.51556 0.25230</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.287515 -0.240799 -0.109370 -0.381684 -0.327158 -0.324537 -0.265930 -0.670103 -0.670574 0.334741 0.279335 0.279530 -0.512237 0.212149 -0.383188 -0.380546 -0.364180 -0.402781 -0.234855 -0.226967 -0.235330 -0.231737 -0.240387 -0.240910 0.218337 0.209104 0.208582 0.190011 0.205122 0.188209 0.236370 0.225886 0.206900 0.229701 0.206819 0.209675 0.228427 0.206400 0.256793 0.254272 0.261879 0.252920 0.252529 0.227745 0.230111 0.229000 0.229219 0.228883 0.232139</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.33589957e-01 -7.29572664e-01 3.19296889e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8479 -1.8544 0.8116</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1946</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.0450 -136.2641 -139.0636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8384 1.9292 -4.9237</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4126 -4.8065 -7.6061 -4.8384 1.9292 -4.9237</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.0951 17.4513 31.0386 -72.3504 -41.8151 32.0714 -20.7170 6.9401 14.4695 15.2759</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13588.2202 -3245.2464 -951.6347 511.0948 3.0106 413.4588 125.1191 -90.5551 231.3602 -2757.7522 -2590.0297 -683.0616 113.1961 -92.7638 179.4615</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1019.0469914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.416E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.438E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.2284616,-3.5735479,-5.6549137,-3.5972445,1.4342764,-3.6606743</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H25N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.33359 -0.7295727 0.3192969</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.76922261"
                        y3="-0.6865784"
                        z3="-0.1469195">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036641 -0.000032092 -0.000039575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007483 0.000001229 -0.000007808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009024 -0.000041957 0.000006851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049046 0.000024381 0.000003607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000475 0.000002009 -0.000028927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026939 0.000032790 0.000016918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045428 0.000042125 0.000032998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008291 -0.000008354 -0.000004957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003730 0.000001682 0.000005170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000052824 0.000003049 -0.000017709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020025 0.000002501 0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014064 -0.000014390 0.000026174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028179 0.000004495 -0.000013855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003544 0.000011032 0.000036329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002216 0.000002504 -0.000003173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027084 0.000019152 -0.000004371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003044 -0.000022216 0.000029155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002470 0.000020593 -0.000010137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000352 -0.000006521 0.000002386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009073 -0.000020846 0.000007380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006811 0.000014314 -0.000007792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005998 0.000003696 0.000005018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006466 0.000002128 -0.000012532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013483 0.000005586 0.000000731</array>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a23 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                        id="a32"
                        x3="3.21501"
                        y3="0.74741"
                        z3="0.46037"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.92346"
                        y3="0.49435"
                        z3="0.9374"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.66509"
                        y3="1.72301"
                        z3="0.62666"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.21615"
                        y3="1.39572"
                        z3="2.30522"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.46435"
                        y3="-2.34847"
                        z3="-2.15282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63892"
                        y3="-1.0144"
                        z3="-2.3312"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.21232"
                        y3="-2.70496"
                        z3="-2.1258"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.41662"
                        y3="-1.57236"
                        z3="-0.06021"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.61898"
                        y3="1.5119"
                        z3="1.24659"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.38036"
                        y3="-0.01492"
                        z3="-1.22526"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.96197"
                        y3="1.66579"
                        z3="-2.18708"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.83693"
                        y3="-2.11781"
                        z3="1.60237"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.30743"
                        y3="3.87707"
                        z3="0.82351"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.21768"
                        y3="-1.64997"
                        z3="-0.78787"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.68128"
                        y3="4.01093"
                        z3="-2.63966"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.66949"
                        y3="-3.75621"
                        z3="2.03431"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.34855"
                        y3="5.13757"
                        z3="-1.13203"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.87239"
                        y3="-3.53409"
                        z3="0.84217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1919.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000021591-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000021591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000131 0.000037 0.080991 0.024642</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.324875e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1864.1340507324</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.769223"
                                 y3="-0.686578"
                                 z3="-0.146919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.929994"
                                 y3="1.472552"
                                 z3="-0.443553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.498747"
                                 y3="-0.759354"
                                 z3="0.185934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.1000"
                                 y3="-1.254941"
                                 z3="0.177514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.876473"
                                 y3="-0.124018"
                                 z3="1.47828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.487485"
                                 y3="-1.763387"
                                 z3="-0.288016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.144299"
                                 y3="-0.122361"
                                 z3="-0.21752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.987007"
                                 y3="0.933026"
                                 z3="1.326999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.44624"
                                 y3="-1.970395"
                                 z3="-1.814091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.850193"
                                 y3="-0.000428"
                                 z3="-0.165888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.233894"
                                 y3="1.418461"
                                 z3="-0.43587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.961723"
                                 y3="-0.959498"
                                 z3="0.134226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.560528"
                                 y3="-0.493914"
                                 z3="-0.183282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.711991"
                                 y3="0.244514"
                                 z3="-0.285557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.192118"
                                 y3="2.059701"
                                 z3="0.39915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.223104"
                                 y3="-0.832354"
                                 z3="-0.513804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.69581"
                                 y3="2.143583"
                                 z3="-1.532571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.783633"
                                 y3="-2.028732"
                                 z3="1.057979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.582049"
                                 y3="3.394234"
                                 z3="0.159368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.259641"
                                 y3="-1.757293"
                                 z3="-0.267294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.102698"
                                 y3="3.469553"
                                 z3="-1.785684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.823074"
                                 y3="-2.947627"
                                 z3="1.311019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.041314"
                                 y3="4.103631"
                                 z3="-0.938185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.065036"
                                 y3="-2.819948"
                                 z3="0.64544">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.002748"
                                 y3="-2.070711"
                                 z3="-0.559982">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.788799"
                                 y3="-1.674674"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="4.975317"
                                 y3="0.369833"
                                 z3="1.887419">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="6.182976"
                                 y3="-0.892101"
                                 z3="2.233243">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="7.493476"
                                 y3="-1.398469"
                                 z3="-0.011998">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.354132"
                                 y3="-2.74633"
                                 z3="0.231878">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.344797"
                                 y3="0.227271"
                                 z3="-1.245645">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.215012"
                                 y3="0.747412"
                                 z3="0.460367">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
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                                 y3="0.494349"
                                 z3="0.937395">
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                           <atom elementType="H"
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                                 y3="1.723007"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="1.395718"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.464351"
                                 y3="-2.348473"
                                 z3="-2.152817">
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                           </atom>
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                                 y3="-1.014396"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.416622"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.618976"
                                 y3="1.511899"
                                 z3="1.246592">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="-0.014921"
                                 z3="-1.225258">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 z3="-2.187083">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.836934"
                                 y3="-2.117812"
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                                 id="a44"
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                                 id="a45"
                                 x3="-6.217678"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.681282"
                                 y3="4.010932"
                                 z3="-2.639655">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.669489"
                                 y3="-3.756209"
                                 z3="2.034311">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.348553"
                                 y3="5.137573"
                                 z3="-1.132034">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.872392"
                                 y3="-3.534089"
                                 z3="0.84217">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.094947 2.150719 4.594157 3.904186 4.196716 2.657322 5.893660 4.850971 5.589368 3.921165 6.314805 4.864377 4.475372 4.380938 6.052965 7.019784 7.912156 6.877981 4.334999 4.340636 8.650054 7.841040 8.524319 6.290246 7.432991 7.984366 0.000000 5.983967 4.852965 9.456028 8.269276 9.638125 10.734201 7.110297 10.622073 11.081639 2.722283 2.181252 2.788753 3.927076 4.765608 1.095652 2.993240 3.438217 3.642724 2.174076 3.958693 3.914870 4.464659 3.438607 4.606232 8.613332 8.064511 8.693494 10.140560 11.555989 10.891512 7.507040 6.921415 11.591323 10.304898 10.887343 10.438644 11.153794 12.102551 4.634164 0.000000 6.279439 5.569878 10.007121 8.684584 10.607720 11.047429 7.592604 11.688873 11.017530 2.743035 2.699083 2.180130 3.988270 5.184826 2.890447 1.095032 3.458383 3.437754 3.765214 2.174094 4.200405 3.917147 4.340269 3.440416 8.657103 8.671473 9.867399 11.149656 12.015585 11.171985 7.728983 7.817431 12.502817 11.333670 12.203827 10.159933 11.119650 11.934717 4.415225 3.003487 0.000000 4.141893 2.580068 7.297488 6.304401 7.962571 8.417839 4.892654 8.721920 8.260899 2.765943 2.178466 4.034800 2.973327 2.904815 3.437636 4.435716 1.093253 5.243887 3.918954 5.820056 2.171628 6.458035 3.438971 6.706725 6.423181 6.704658 7.316584 8.782498 9.252846 8.879383 4.637224 5.029866 9.491332 8.129727 9.334632 7.577137 8.060868 9.269629 3.912365 4.344364 3.928781 0.000000 4.255914 4.973168 7.593676 6.166194 7.967889 8.543718 5.666260 9.340523 8.961300 2.758663 4.100881 2.182266 2.730349 3.954980 4.553666 3.438662 5.292188 1.095689 5.959054 3.916700 6.539739 2.172149 6.827247 3.439382 6.227348 5.660227 7.257851 8.137526 9.496325 8.328676 6.360891 5.919108 10.125750 9.380209 9.736390 8.213610 9.409067 9.804737 2.253656 4.059194 4.345879 5.425967 0.000000 7.661217 5.900653 10.865724 9.871152 10.961261 12.230304 8.520996 11.682685 12.521625 4.695940 3.454027 5.067383 5.844514 6.294443 2.174122 4.896339 3.921302 6.103717 1.095618 5.817435 3.440170 6.859205 2.181268 6.742081 10.312570 9.822731 9.980077 11.609517 12.953403 12.565359 8.726908 8.155593 12.690559 11.183688 11.880467 11.962587 12.397622 13.591389 6.753931 2.499396 4.398899 5.014530 6.530583 0.000000 8.070287 7.807554 11.790509 10.370270 12.398889 12.715498 9.502920 13.620141 12.709470 4.709858 5.040803 3.453730 5.805629 7.201506 4.932005 2.173000 5.949192 3.917051 5.769555 1.095607 6.643657 3.438516 6.573870 2.179867 10.231621 10.194932 11.684173 12.785840 13.735391 12.660660 9.755742 9.812297 14.406468 13.391923 14.117763 11.782223 12.964485 13.537642 5.847030 4.570524 2.498080 6.369812 5.012289 6.065779 0.000000 6.339268 4.252646 9.071516 8.311984 9.548553 10.276270 6.799785 10.017339 10.124942 4.715831 3.447166 5.834305 5.251999 5.045338 3.914622 5.868349 2.170907 7.166953 3.439151 7.190631 1.095422 8.283516 2.180202 8.300757 8.580188 8.758376 8.835288 10.470502 10.970068 10.884584 6.443665 6.650894 10.835712 9.250155 10.509780 9.578054 9.724957 11.156311 6.279020 5.010263 5.049065 2.494384 7.455233 4.348338 7.486907 0.000000 6.615133 7.391549 9.821109 8.370723 10.228752 10.607953 8.043836 11.664053 10.969380 4.717691 5.911001 3.454395 5.022542 6.370631 6.060235 3.917692 7.171165 2.173049 7.392692 3.438260 8.322189 1.095694 8.426590 2.180160 8.272514 7.792162 9.580108 10.262249 11.591294 10.234334 8.707837 8.375933 12.396244 11.781631 12.046284 10.145974 11.525557 11.697234 4.442673 5.326914 5.012721 7.385720 2.495832 7.754991 4.346750 9.280485 0.000000 7.815550 5.675592 10.713800 9.902530 10.936141 12.045051 8.405972 11.425798 12.121319 5.438527 3.944478 6.239177 6.355066 6.414559 3.441263 6.065235 3.443249 7.514733 2.182079 7.206886 2.182133 8.459559 1.095906 8.332339 10.311558 10.129972 10.056602 11.769966 12.709206 12.576100 8.302103 8.055411 12.365285 10.724987 11.723020 11.608194 11.791280 13.191844 7.400559 4.344710 5.255618 4.343067 7.899529 2.516438 7.377061 2.514365 9.446063 0.000000 8.214676 8.543535 11.723165 10.251092 12.250267 12.537116 9.698636 13.621832 12.698408 5.448030 6.276926 3.949898 6.205652 7.674875 6.218571 3.443572 7.437687 3.442834 7.328953 2.182516 8.376587 2.182536 8.337831 1.095684 10.080967 9.843732 11.576094 12.419625 13.562334 12.267066 10.171695 10.052758 14.372294 13.596764 14.062487 11.785473 13.151121 13.442687 5.867545 5.541068 4.345682 7.767067 4.343808 7.574607 2.515188 9.306764 2.514621 9.244726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H25NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.52325"
                                 y3="-0.510014"
                                 z3="0.197795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.479391"
                                 y3="1.575158"
                                 z3="0.069116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.248656"
                                 y3="-0.288056"
                                 z3="-0.114482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.902776"
                                 y3="-0.904372"
                                 z3="-0.009934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.589021"
                                 y3="0.11848"
                                 z3="-1.505657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.318386"
                                 y3="-1.081968"
                                 z3="0.545592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.837643"
                                 y3="0.186333"
                                 z3="0.157423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.592259"
                                 y3="1.286288"
                                 z3="-1.562677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.268332"
                                 y3="-0.992814"
                                 z3="2.082799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.14436"
                                 y3="-0.183234"
                                 z3="0.082964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.664707"
                                 y3="1.217652"
                                 z3="0.072021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.155025"
                                 y3="-1.284267"
                                 z3="-0.025052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.814567"
                                 y3="-0.538125"
                                 z3="0.195967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.380775"
                                 y3="0.324623"
                                 z3="0.152803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.663227"
                                 y3="1.590399"
                                 z3="-0.871726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.434636"
                                 y3="-1.155636"
                                 z3="0.585881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.217712"
                                 y3="2.189406"
                                 z3="1.00689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.860019"
                                 y3="-2.489926"
                                 z3="-0.723375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.181282"
                                 y3="2.902479"
                                 z3="-0.895899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.37486"
                                 y3="-2.205786"
                                 z3="0.523815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.75209"
                                 y3="3.494079"
                                 z3="0.997458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.803581"
                                 y3="-3.535716"
                                 z3="-0.793021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.730186"
                                 y3="3.859297"
                                 z3="0.042862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.06424"
                                 y3="-3.401307"
                                 z3="-0.164977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.868902"
                                 y3="-1.567549"
                                 z3="0.872046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.650842"
                                 y3="-1.534708"
                                 z3="-0.895195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.653219"
                                 y3="0.435173"
                                 z3="-2.002997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.980392"
                                 y3="-0.74817"
                                 z3="-2.096936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.290591"
                                 y3="-0.682647"
                                 z3="0.203936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.287739"
                                 y3="-2.155087"
                                 z3="0.226649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.985181"
                                 y3="0.745833"
                                 z3="1.097994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.838912"
                                 y3="0.911228"
                                 z3="-0.676581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.55837"
                                 y3="1.023071"
                                 z3="-1.095222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.184506"
                                 y3="2.162274"
                                 z3="-1.02924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.7951"
                                 y3="1.570783"
                                 z3="-2.612163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.320185"
                                 y3="-1.390544"
                                 z3="2.488525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.360615"
                                 y3="0.059143"
                                 z3="2.404245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.094118"
                                 y3="-1.576335"
                                 z3="2.531343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.567653"
                                 y3="-1.60116"
                                 z3="0.284846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.020823"
                                 y3="0.850664"
                                 z3="-1.59655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.681279"
                                 y3="-0.234915"
                                 z3="1.124893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.454539"
                                 y3="1.919823"
                                 z3="1.7418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.899152"
                                 y3="-2.591497"
                                 z3="-1.24005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.936324"
                                 y3="3.175925"
                                 z3="-1.64123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.348284"
                                 y3="-2.092092"
                                 z3="1.013584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.399429"
                                 y3="4.228284"
                                 z3="1.729935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.561207"
                                 y3="-4.450438"
                                 z3="-1.345365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.136818"
                                 y3="4.876914"
                                 z3="0.032056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.797081"
                                 y3="-4.214036"
                                 z3="-0.219177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,23,24,19,21,20,22,15,17,16,18,4,7,13,11,12,10,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s10;s10;s1s2s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3451705 0.0911848 0.0773238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 14782 LenP2D= 44667.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 290 RedAO= T EigKep= 9.25D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 272 273 273 274 274 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.62107533895</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.75937924298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138303904029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.80769611151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048316868529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.17728242567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.630413685841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1018.99267884669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.815396421029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04058282402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047903977329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04664707506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006064251040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04682782086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180745801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04694930392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121483058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696119452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011890597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04695609097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005103545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04695959761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003506640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04695601565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003581969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696076296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004747310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696094712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696094910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696094920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.04696094925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1019.04696095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.013763200556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.099574694292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.202630482055e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274912 IEndB=      274912 NGot=   402653184 MDV=   402479303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402479303 LenY=   402394762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652400 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.24D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.12D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 7.63D-01 5.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.66D-04 1.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.12D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.73D-12 1.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.73D-15 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 689 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 261.24 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">335.637 -6.190 277.517 -8.839 14.132 170.572</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">561.016 0.968 513.214 -25.900 47.709 302.489</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6676.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T08:29:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.79131 -18.74542 -13.98438 -10.01682 -9.93986 -9.93893 -9.92633 -9.91860 -9.91763 -9.91667 -9.91621 -9.91591 -9.91481 -9.91431 -9.91407 -9.91311 -9.91183 -9.90782 -9.90700 -9.90593 -9.90465 -9.90384 -9.87983 -9.87925 -0.98971 -0.91366 -0.83232 -0.79547 -0.77627 -0.74013 -0.69822 -0.68404 -0.68349 -0.67862 -0.67329 -0.66729 -0.63723 -0.59836 -0.56448 -0.55666 -0.55393 -0.54528 -0.54119 -0.51844 -0.50426 -0.48425 -0.47604 -0.45496 -0.43658 -0.43577 -0.42279 -0.41199 -0.41036 -0.40786 -0.40464 -0.39772 -0.39423 -0.38505 -0.38084 -0.37930 -0.37579 -0.37301 -0.36779 -0.34989 -0.34791 -0.33522 -0.33253 -0.33081 -0.32410 -0.31875 -0.31554 -0.31055 -0.30860 -0.30591 -0.29956 -0.29877 -0.29466 -0.28898 -0.28359 -0.26734 -0.24301 -0.23588 -0.23394 -0.22660 -0.21144 -0.20338 -0.15831</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.09871 -0.04845 -0.04516 -0.03126 -0.01834 0.03955 0.06027 0.08665 0.08853 0.09012 0.09396 0.09587 0.09989 0.10704 0.10733 0.12079 0.12474 0.12728 0.12838 0.13260 0.13420 0.13642 0.14091 0.14756 0.14799 0.15129 0.15251 0.15523 0.16197 0.16836 0.17330 0.17527 0.18199 0.18878 0.19025 0.19267 0.19538 0.20018 0.20231 0.20913 0.21150 0.21571 0.21983 0.22115 0.22338 0.22585 0.23541 0.24044 0.25090 0.25562 0.25768 0.26774 0.27376 0.27598 0.28232 0.28485 0.29078 0.29601 0.29939 0.30327 0.30868 0.31201 0.31919 0.31999 0.32242 0.32588 0.33820 0.34591 0.34795 0.35474 0.35931 0.36284 0.36490 0.36582 0.37462 0.37591 0.37976 0.38822 0.39054 0.39558 0.39753 0.39990 0.40434 0.40630 0.41615 0.42424 0.42926 0.43096 0.43706 0.44083 0.44823 0.45005 0.45941 0.46651 0.47119 0.47900 0.48294 0.49347 0.49429 0.49932 0.50304 0.51239 0.53197 0.54717 0.56185 0.56459 0.56754 0.57691 0.59227 0.60901 0.61329 0.61834 0.62333 0.64154 0.64666 0.66222 0.67617 0.69911 0.71313 0.71715 0.73147 0.76075 0.77878 0.78304 0.80848 0.81234 0.82804 0.85440 0.86403 0.87846 0.88623 0.89531 0.89925 0.90829 0.91546 0.92093 0.92510 0.94521 0.95159 0.95714 0.96560 0.97120 0.98125 0.99067 1.02557 1.03485 1.04606 1.05308 1.05917 1.06135 1.07402 1.08240 1.09266 1.09926 1.11240 1.11852 1.12252 1.12913 1.14767 1.16162 1.17402 1.17811 1.19030 1.19835 1.20192 1.21718 1.26374 1.28035 1.29752 1.34732 1.35762 1.36759 1.38971 1.41788 1.49391 1.50943 1.51978 1.69374 1.77838 22.26772 22.41331 22.46642 22.49596 22.52788 22.53821 22.54752 22.55732 22.56000 22.59310 22.60601 22.63006 22.64476 22.65062 22.65775 22.66668 22.67879 22.68705 22.74376 22.77192 22.77897 31.53988 41.52344 41.57289</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.287522 -0.240837 -0.109402 -0.381651 -0.327105 -0.324460 -0.265855 -0.670250 -0.670587 0.334727 0.279654 0.279431 -0.512417 0.212205 -0.383148 -0.380517 -0.364486 -0.402697 -0.234823 -0.226893 -0.235327 -0.231757 -0.240414 -0.240866 0.218323 0.209060 0.208579 0.189995 0.205116 0.188201 0.236360 0.225893 0.206919 0.229730 0.206847 0.209671 0.228425 0.206396 0.256848 0.254269 0.261879 0.252914 0.252510 0.227729 0.230097 0.228996 0.229217 0.228891 0.232130</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.287522 -0.240837 -0.109402 0.045732 0.071469 0.068857 0.196399 -0.026753 -0.026095 0.334727 0.279654 0.279431 -0.255569 0.212205 -0.128879 -0.118638 -0.111572 -0.150188 -0.007093 0.003203 -0.006331 -0.002539 -0.011524 -0.008736</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.57446264e-01 -8.06051576e-01 -1.71260831e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35636701e+02 -6.18989062e+00 2.77517355e+02 -8.83922285e+00 1.41315009e+01 1.70572079e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3809 -1.5676 0.0002 0.0006 0.0008 3.3336 16.1990 20.5736 25.4339</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">14.6510 20.4970 25.4324 37.1607 43.6407 61.9600 65.8228 70.7582 77.5461 83.5030 87.1992 125.4781 150.7693 162.7299 184.4902 214.6903 217.9514 229.4440 258.1386 273.4710 279.4858 289.5716 302.1325 314.0038 361.6528 403.1270 409.2696 414.1713 448.0228 450.8864 477.1491 500.9050 573.4172 611.1661 614.8820 620.8512 653.2588 689.3046 699.3783 700.0250 702.7590 729.5136 750.5283 775.0616 781.3934 789.4930 795.9889 800.5931 848.1305 853.7699 858.8997 890.0035 913.5268 922.9025 931.1641 945.2211 974.0835 974.7294 981.5920 988.6517 990.2045 993.1181 994.6715 998.4881 1027.2347 1031.2323 1061.1682 1063.3401 1075.9632 1083.2070 1084.8722 1086.7645 1092.8928 1096.6088 1123.1834 1161.7045 1164.6771 1173.5298 1174.2469 1194.1383 1196.6228 1207.8119 1229.8237 1264.9233 1275.8702 1286.1047 1292.7810 1315.0920 1321.8383 1324.6799 1361.9887 1363.8402 1367.0195 1377.1117 1381.5176 1386.8557 1387.9869 1390.1893 1432.4044 1434.7967 1460.6099 1463.1366 1471.3073 1471.5389 1477.9305 1479.0935 1485.6444 1486.0695 1487.2009 1490.2709 1577.4214 1579.8811 1598.2798 1607.9517 1609.1091 1614.9464 2853.1550 2861.8997 2906.1705 2982.3708 2983.3113 3011.8583 3026.6577 3033.7647 3052.1495 3074.2204 3076.1459 3084.0320 3091.9451 3092.7681 3124.8550 3125.9876 3133.2739 3134.9070 3144.6635 3147.4416 3149.3921 3154.6092 3160.1571 3167.5099 3175.3071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.8063 4.1890 4.7380 5.7037 3.9962 3.9150 3.5582 4.2540 3.2530 2.8560 2.2680 3.6237 3.2346 2.6549 1.7234 1.4792 4.1144 2.4295 3.6130 3.5594 3.1349 2.6713 4.6933 2.8158 3.5188 2.8348 2.8616 3.3916 2.9760 3.7037 2.9483 3.4338 6.3954 6.0013 6.1357 5.5296 4.6792 4.0295 1.5922 6.1823 1.7305 4.1107 2.8147 2.1097 2.2078 1.1632 1.1422 1.2515 1.2497 1.5184 2.9638 1.5110 1.9486 1.6323 1.4963 4.3323 1.8682 2.2122 1.5715 4.9064 5.3376 2.3327 1.3674 1.3752 2.3857 2.0429 2.3695 1.8837 1.9149 2.0658 2.2113 1.6194 2.7774 2.7347 1.7246 2.3833 1.4447 1.0538 1.0572 1.1248 1.1186 2.2445 1.6592 2.8809 1.1120 1.2101 1.2436 1.3884 1.3339 1.3569 1.3484 1.9620 1.4793 6.5202 2.7319 1.2446 1.2930 1.5582 2.2781 2.2770 1.0578 1.0533 1.0690 1.0575 2.1729 1.0568 2.2424 1.0986 1.0736 1.0771 5.7952 5.7654 7.5841 6.2395 6.4094 9.3346 1.0721 1.0714 1.0706 1.0357 1.0358 1.0577 1.0873 1.0876 1.0904 1.0990 1.0981 1.1069 1.1004 1.1003 1.0848 1.0847 1.0878 1.0885 1.0921 1.0937 1.0892 1.0958 1.0980 1.1014 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0005 0.0010 0.0018 0.0046 0.0045 0.0089 0.0091 0.0125 0.0115 0.0117 0.0102 0.0336 0.0433 0.0414 0.0346 0.0402 0.1152 0.0754 0.1418 0.1568 0.1443 0.1320 0.2524 0.1636 0.2712 0.2714 0.2824 0.3428 0.3519 0.4436 0.3955 0.5076 1.2390 1.3207 1.3668 1.2558 1.1765 1.1281 0.4589 1.7850 0.5035 1.2889 0.9342 0.7467 0.7942 0.4272 0.4264 0.4726 0.5296 0.6521 1.2882 0.7052 0.9581 0.8191 0.7644 2.2805 1.0444 1.2383 0.8921 2.8255 3.0835 1.3556 0.7971 0.8078 1.4832 1.2800 1.5721 1.2549 1.3061 1.4281 1.5334 1.1268 1.9545 1.9376 1.2819 1.8951 1.1546 0.8550 0.8588 0.9450 0.9437 1.9292 1.4785 2.7159 1.0665 1.1793 1.2245 1.4148 1.3731 1.4028 1.4737 2.1502 1.6287 7.2854 3.0721 1.4104 1.4677 1.7743 2.7539 2.7618 1.3297 1.3286 1.3635 1.3492 2.7963 1.3621 2.9160 1.4295 1.3990 1.4094 8.4960 8.4787 11.4145 9.5049 9.7777 14.3437 5.1418 5.1704 5.3275 5.4277 5.4315 5.6529 5.8683 5.8976 5.9850 6.1194 6.1222 6.2028 6.1980 6.2012 6.2410 6.2453 6.2920 6.3026 6.3630 6.3834 6.3653 6.4252 6.4606 6.5109 6.5239</array>
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               <property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
