<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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="-0.4531"
                        y3="2.2077"
                        z3="0.4561"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4364"
                        y3="1.4050"
                        z3="-1.7013"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.1886"
                        y3="0.1928"
                        z3="-0.2325"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.3212"
                        y3="-0.2275"
                        z3="0.5865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.7271"
                        y3="0.5301"
                        z3="1.1086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6921"
                        y3="2.0440"
                        z3="1.2913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1364"
                        y3="-1.2544"
                        z3="-0.4473"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7710"
                        y3="2.7080"
                        z3="0.2768"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7512"
                        y3="-1.8038"
                        z3="-0.2327"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.5486"
                        y3="0.6893"
                        z3="-0.4499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8694"
                        y3="-1.8713"
                        z3="-1.3023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3755"
                        y3="-2.2354"
                        z3="1.0318"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4138"
                        y3="-2.3807"
                        z3="-1.1036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0922"
                        y3="-2.7448"
                        z3="1.2305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0984"
                        y3="1.5752"
                        z3="-0.6166"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8024"
                        y3="-2.8174"
                        z3="0.1628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4694"
                        y3="1.1006"
                        z3="-0.3011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3976"
                        y3="1.0188"
                        z3="-1.3188"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.7733"
                        y3="0.7569"
                        z3="1.0004"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.0180"
                        y3="0.2208"
                        z3="0.2859"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6860"
                        y3="0.5740"
                        z3="-1.0220"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0617"
                        y3="0.3122"
                        z3="1.2972"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.3726"
                        y3="0.0889"
                        z3="1.8796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7085"
                        y3="0.1920"
                        z3="1.3079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3003"
                        y3="2.2414"
                        z3="2.2983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6880"
                        y3="2.4971"
                        z3="1.2657"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8438"
                        y3="-1.7805"
                        z3="0.2096"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4502"
                        y3="-1.4915"
                        z3="-1.4728"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1503"
                        y3="2.6086"
                        z3="-0.7456"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7343"
                        y3="3.7829"
                        z3="0.4870"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.9359"
                        y3="0.3275"
                        z3="-1.4103"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2431"
                        y3="0.3619"
                        z3="0.3325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5840"
                        y3="1.7801"
                        z3="-0.5257"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1606"
                        y3="-1.5319"
                        z3="-2.2923"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0655"
                        y3="-2.2002"
                        z3="1.8702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.1114"
                        y3="-2.4349"
                        z3="-1.9343"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.2099"
                        y3="-3.0867"
                        z3="2.2160"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.8023"
                        y3="-3.2122"
                        z3="0.3178"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1517"
                        y3="1.2936"
                        z3="-2.3402"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0428"
                        y3="0.8049"
                        z3="1.8024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4227"
                        y3="0.5076"
                        z3="-1.8186"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3071"
                        y3="0.0362"
                        z3="2.3195"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.5613"
                        y3="-0.4865"
                        z3="1.5341"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.0143"
                        y3="-0.2968"
                        z3="-0.1467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/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-28121.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=000050826.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000050826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 15 15 5 7 10 20 43 44 6 23 24 8 25 26 9 27 28 29 30 11 12 31 32 33 13 34 14 35 16 36 16 37 17 38 18 19 21 39 22 40 21 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.421 1.3619 1.2213 1.4578 1.464 1.464 1.4106 1.0113 1.0113 1.5253 1.0981 1.0916 1.5227 1.0984 1.0944 1.5055 1.0994 1.0983 1.095 1.0959 1.3879 1.3879 1.0969 1.0962 1.094 1.3948 1.0863 1.3949 1.0864 1.3948 1.0861 1.3948 1.086 1.4847 1.0861 1.3798 1.38 1.395 1.0859 1.3949 1.0859 1.3948 1.3948 1.0871 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 5 5 7 20 20 43 3 3 3 6 6 23 5 5 5 8 8 25 3 3 3 9 9 27 1 1 1 6 6 29 7 7 11 3 3 3 31 31 32 9 9 13 9 9 14 11 11 16 12 12 16 1 1 2 13 13 14 15 15 18 17 17 21 17 17 22 4 4 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 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 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 7 10 10 43 44 44 6 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 11 12 12 31 32 33 32 33 33 13 34 34 14 35 35 16 36 36 16 37 37 2 17 17 14 38 38 18 19 19 21 39 39 22 40 40 21 22 22 20 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.0831 110.6343 110.6225 110.2783 120.0291 120.0303 119.939 110.3098 111.522 113.0597 109.1584 105.3157 107.2113 111.5243 107.2396 112.7825 108.4617 110.7531 105.761 111.8776 111.2496 109.8893 109.4029 108.4924 105.7086 108.8704 114.0229 106.8622 111.8982 108.6745 106.244 119.5031 119.4977 120.9992 110.2515 112.4116 112.24 107.6197 104.8788 109.0712 119.5042 121.1202 119.3755 119.4958 121.4055 119.0915 119.9992 120.0102 119.9905 120.0008 120.01 119.9891 125.9398 110.7935 123.2667 120.0009 119.9907 120.0083 118.9065 118.9058 122.1877 118.8997 121.7623 119.3378 118.9122 122.5071 118.5742 120.0137 119.9824 120.0038 120.0056 119.3071 120.6873 119.991 119.3134 120.6952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">15 15 15 8 8 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 43 43 44 44 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 27 27 28 28 7 7 12 12 7 7 11 11 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 1 1 2 2 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 4 4 22 22 4 4 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">8 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">6 29 30 2 17 6 23 24 6 23 24 9 27 28 9 27 28 31 32 33 31 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 1 29 30 1 29 30 1 29 30 11 12 11 12 11 12 13 34 13 34 14 35 14 35 16 36 16 36 16 37 16 37 14 38 14 38 13 38 13 38 18 19 18 19 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 18 41 18 41 19 42 19 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">120.0044 -5.7182 -122.7902 -0.0072 -179.9392 176.0622 -62.4635 58.4386 -61.4309 60.0434 -179.0545 -57.2925 65.4085 -177.8729 180.0 -57.299 59.4196 -173.036 -52.9592 70.4409 -50.3215 69.7553 -166.8446 -179.8008 0.2677 -0.2598 179.8088 -59.1124 -177.72 66.2528 178.0203 59.4127 -56.6146 63.1904 -55.4172 -171.4445 -60.6309 66.3157 -176.6777 57.244 -175.8094 -58.8028 172.8854 -60.168 56.8386 -90.0214 89.9929 146.2331 -33.7526 31.3686 -148.617 -179.9793 0.1591 0.0062 -179.8555 179.9808 0.9664 -0.0046 -179.0191 -0.006 -179.842 179.8581 0.0221 0.0029 -179.8782 179.0403 -0.8408 0.0044 -179.8782 179.8403 -0.0423 -0.0028 179.8798 179.8783 -0.2391 -150.0685 29.8838 29.9973 -150.0504 179.9441 0.1168 -0.0066 -179.8339 -179.9397 1.002 0.011 -179.0473 -0.002 -179.9612 179.8296 -0.1296 -0.0069 -179.7712 179.0889 -0.6755 -179.9256 0.0331 0.0059 179.9645 179.9301 -0.3089 -0.0014 179.7596</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 14066 LenP2D= 44749.</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= 264 RedAO= T EigKep= 5.38D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 17 out of a maximum of 234</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="126">0.00210 0.00256 0.00376 0.00591 0.00802 0.00906 0.01033 0.01193 0.01545 0.01551 0.01717 0.01900 0.01985 0.02139 0.02152 0.02157 0.02157 0.02158 0.02161 0.02167 0.02174 0.02196 0.02202 0.02215 0.02256 0.02259 0.02264 0.02320 0.02338 0.02891 0.03643 0.04752 0.04953 0.05096 0.05466 0.05679 0.06020 0.06496 0.07061 0.07427 0.07540 0.08499 0.09504 0.10175 0.11267 0.12373 0.12858 0.13521 0.13873 0.15258 0.15678 0.15904 0.15993 0.15996 0.15999 0.16000 0.16000 0.16002 0.16002 0.16006 0.16017 0.16046 0.16164 0.18661 0.19437 0.21775 0.21975 0.21998 0.22327 0.22419 0.22879 0.23192 0.23626 0.24108 0.24379 0.24693 0.24984 0.25000 0.25456 0.27344 0.30163 0.31109 0.31951 0.32877 0.33490 0.33786 0.33829 0.33973 0.34006 0.34074 0.34130 0.34259 0.34340 0.34463 0.34665 0.35116 0.35163 0.35185 0.35239 0.35257 0.35273 0.35288 0.35297 0.35315 0.36547 0.36843 0.38070 0.39958 0.42362 0.42402 0.42661 0.43166 0.43411 0.44839 0.45752 0.45759 0.46211 0.46463 0.46546 0.46874 0.47069 0.47611 0.48803 0.49694 0.58849 0.92345</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.46076355D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071959 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.81674 2.65233 2.38284 2.80549 2.80761 2.79168 2.62925 1.91996 1.92000 2.91958 2.11861 2.08720 2.88976 2.09171 2.09298 2.88330 2.11865 2.09569 2.08465 2.08999 2.67984 2.67723 2.08755 2.11703 2.08477 2.66790 2.07031 2.67305 2.07449 2.67421 2.07077 2.67118 2.07174 2.79647 2.07110 2.68613 2.68534 2.64923 2.07002 2.65102 2.06649 2.69990 2.69912 2.07281 2.07284 2.02827 1.96355 1.97598 1.94460 2.10995 2.10981 2.06340 1.97702 1.94003 1.87912 1.90144 1.89072 1.87188 1.97361 1.89732 1.93275 1.91030 1.88694 1.85945 1.98611 1.95224 1.86201 1.90264 1.90036 1.85488 1.87052 1.90444 1.88041 1.94541 1.95528 1.90582 2.10800 2.10036 2.07404 1.91148 1.97552 1.92908 1.88647 1.87713 1.88107 2.10425 2.07701 2.10180 2.10754 2.08495 2.09069 2.09901 2.08813 2.09603 2.09473 2.09246 2.09598 2.13653 1.96021 2.18644 2.08675 2.09730 2.09910 2.06755 2.14305 2.07258 2.11177 2.06442 2.10700 2.10787 2.07560 2.09971 2.10494 2.10551 2.07274 2.09898 2.09662 2.08758 2.10244 2.09483 2.08592 2.82303 0.71420 -1.35296 -0.01913 3.11939 2.85196 -1.28355 0.76184 -1.20718 0.94050 2.98589 -1.16664 0.99915 3.02051 2.87595 -1.24145 0.77991 3.08783 -1.08914 1.02276 -0.96142 1.14479 -3.02649 3.13833 -0.00287 0.00386 -3.13733 -1.05171 3.10622 1.06912 3.06265 0.93739 -1.09971 1.03177 -1.09349 -3.13059 -1.22985 0.85282 2.99430 0.88809 2.97077 -1.17094 2.90690 -1.29362 0.84787 -0.74979 2.43497 -2.94212 0.24264 1.32448 -1.77394 -3.10044 0.05794 -0.00138 -3.12618 3.09298 -0.05050 -0.00627 3.13343 0.00801 -3.12762 3.13257 -0.00306 0.00731 -3.14126 -3.13239 0.00222 -0.00697 -3.13946 3.12864 -0.00386 -0.00063 3.13186 -3.13523 -0.00275 -3.10729 0.03916 0.03114 -3.10560 -3.13752 0.00706 -0.00058 -3.13919 3.13595 -0.00018 -0.00078 -3.13691 0.00135 -3.13816 3.13988 0.00038 0.00136 -3.13823 3.13741 -0.00218 3.14122 -0.00245 -0.00077 3.13875 3.14062 -0.00297 -0.00058 3.13902</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">0.000050 0.000006 0.003893 0.000720</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">-2.469887e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 15 15 5 7 10 20 43 44 6 23 24 8 25 26 9 27 28 29 30 11 12 31 32 33 13 34 14 35 16 36 16 37 17 38 18 19 21 39 22 40 21 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4906 1.4036 1.2609 1.4846 1.4857 1.4773 1.3913 1.016 1.016 1.545 1.1211 1.1045 1.5292 1.1069 1.1076 1.5258 1.1211 1.109 1.1031 1.106 1.4181 1.4167 1.1047 1.1203 1.1032 1.4118 1.0956 1.4145 1.0978 1.4151 1.0958 1.4135 1.0963 1.4798 1.096 1.4214 1.421 1.4019 1.0954 1.4029 1.0935 1.4287 1.4283 1.0969 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 5 5 7 20 20 43 3 3 3 6 6 23 5 5 5 8 8 25 3 3 3 9 9 27 1 1 1 6 6 29 7 7 11 3 3 3 31 31 32 9 9 13 9 9 14 11 11 16 12 12 16 1 1 2 13 13 14 15 15 18 17 17 21 17 17 22 4 4 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 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 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 7 10 10 43 44 44 6 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 11 12 12 31 32 33 32 33 33 13 34 34 14 35 35 16 36 36 16 37 37 2 17 17 14 38 38 18 19 19 21 39 39 22 40 40 21 22 22 20 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.2114 112.5032 113.2156 111.4174 120.8914 120.8834 118.2239 113.2747 111.1555 107.6659 108.9447 108.3302 107.251 113.0794 108.7084 110.7387 109.452 108.1138 106.5389 113.796 111.8552 106.6855 109.0135 108.8827 106.2765 107.173 109.1162 107.7395 111.4636 112.0293 109.1956 120.7797 120.3415 118.8336 109.5197 113.1892 110.5284 108.0867 107.5517 107.7773 120.5646 119.0039 120.4244 120.7534 119.4587 119.7878 120.2646 119.6408 120.0937 120.0192 119.8889 120.0908 122.4143 112.3115 125.2739 119.562 120.1662 120.2698 118.4618 122.7877 118.75 120.9954 118.2823 120.7221 120.7718 118.9229 120.3045 120.6041 120.6369 118.759 120.2629 120.1273 119.6097 120.4608 120.0249 119.5142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">15 15 15 8 8 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 43 43 44 44 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 27 27 28 28 7 7 12 12 7 7 11 11 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 1 1 2 2 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 4 4 22 22 4 4 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 29 30 2 17 6 23 24 6 23 24 9 27 28 9 27 28 31 32 33 31 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 1 29 30 1 29 30 1 29 30 11 12 11 12 11 12 13 34 13 34 14 35 14 35 16 36 16 36 16 37 16 37 14 38 14 38 13 38 13 38 18 19 18 19 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 18 41 18 41 19 42 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">161.7478 40.9207 -77.5189 -1.0962 178.7281 163.4053 -73.5418 43.6503 -69.1661 53.8869 171.079 -66.8435 57.247 173.0624 164.7798 -71.1298 44.6856 176.9198 -62.4031 58.5998 -55.0853 65.5918 -173.4052 179.8129 -0.1642 0.2214 -179.7556 -60.2585 177.9734 61.2558 175.4767 53.7086 -63.009 59.116 -62.6522 -179.3697 -70.4654 48.863 171.5609 50.884 170.2124 -67.0898 166.5528 -74.1187 48.5791 -42.9598 139.5137 -168.571 13.9025 75.887 -101.6395 -177.642 3.3198 -0.0788 -179.117 177.2149 -2.8933 -0.3593 179.5325 0.4587 -179.1996 179.4832 -0.1752 0.4186 -179.9811 -179.4728 0.1275 -0.3991 -179.878 179.2578 -0.2211 -0.0362 179.4422 -179.6357 -0.1573 -178.0344 2.2437 1.784 -177.938 -179.7666 0.4046 -0.0332 -179.8621 179.6765 -0.0105 -0.0446 -179.7317 0.0775 -179.803 179.9021 0.0216 0.0777 -179.8074 179.7605 -0.1246 179.9786 -0.1403 -0.0439 179.8372 179.9443 -0.17 -0.0331</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4531"
                                 y3="2.2077"
                                 z3="0.4561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.4364"
                                 y3="1.4050"
                                 z3="-1.7013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.1886"
                                 y3="0.1928"
                                 z3="-0.2325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.3212"
                                 y3="-0.2275"
                                 z3="0.5865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.7271"
                                 y3="0.5301"
                                 z3="1.1086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6921"
                                 y3="2.0440"
                                 z3="1.2913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1364"
                                 y3="-1.2544"
                                 z3="-0.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7710"
                                 y3="2.7080"
                                 z3="0.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7512"
                                 y3="-1.8038"
                                 z3="-0.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.5486"
                                 y3="0.6893"
                                 z3="-0.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8694"
                                 y3="-1.8713"
                                 z3="-1.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3755"
                                 y3="-2.2354"
                                 z3="1.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4138"
                                 y3="-2.3807"
                                 z3="-1.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0922"
                                 y3="-2.7448"
                                 z3="1.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0984"
                                 y3="1.5752"
                                 z3="-0.6166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8024"
                                 y3="-2.8174"
                                 z3="0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.4694"
                                 y3="1.1006"
                                 z3="-0.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.3976"
                                 y3="1.0188"
                                 z3="-1.3188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.7733"
                                 y3="0.7569"
                                 z3="1.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0180"
                                 y3="0.2208"
                                 z3="0.2859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.6860"
                                 y3="0.5740"
                                 z3="-1.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0617"
                                 y3="0.3122"
                                 z3="1.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.3726"
                                 y3="0.0889"
                                 z3="1.8796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7085"
                                 y3="0.1920"
                                 z3="1.3079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3003"
                                 y3="2.2414"
                                 z3="2.2983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6880"
                                 y3="2.4971"
                                 z3="1.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.8438"
                                 y3="-1.7805"
                                 z3="0.2096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.4502"
                                 y3="-1.4915"
                                 z3="-1.4728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.1503"
                                 y3="2.6086"
                                 z3="-0.7456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7343"
                                 y3="3.7829"
                                 z3="0.4870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.9359"
                                 y3="0.3275"
                                 z3="-1.4103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2431"
                                 y3="0.3619"
                                 z3="0.3325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5840"
                                 y3="1.7801"
                                 z3="-0.5257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1606"
                                 y3="-1.5319"
                                 z3="-2.2923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.0655"
                                 y3="-2.2002"
                                 z3="1.8702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.1114"
                                 y3="-2.4349"
                                 z3="-1.9343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.2099"
                                 y3="-3.0867"
                                 z3="2.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.8023"
                                 y3="-3.2122"
                                 z3="0.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1517"
                                 y3="1.2936"
                                 z3="-2.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0428"
                                 y3="0.8049"
                                 z3="1.8024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4227"
                                 y3="0.5076"
                                 z3="-1.8186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.3071"
                                 y3="0.0362"
                                 z3="2.3195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.5613"
                                 y3="-0.4865"
                                 z3="1.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.0143"
                                 y3="-0.2968"
                                 z3="-0.1467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.301952 0.000000 3.466548 3.346850 0.000000 6.268153 6.406953 8.559446 0.000000 2.900202 3.729383 1.457842 8.100721 0.000000 2.395303 3.801599 2.448555 8.358794 1.525286 0.000000 4.472401 3.991857 1.463985 8.582206 2.402663 3.754940 0.000000 1.421024 2.718795 2.931758 7.681951 2.519775 1.522672 4.253146 0.000000 4.272194 3.765884 2.460189 7.292095 2.863312 4.244224 1.505547 4.540520 0.000000 4.460885 4.357570 1.464027 9.966323 2.402526 2.883328 2.402558 3.509744 3.753421 0.000000 4.461336 3.328788 3.283850 6.677812 3.876881 5.037715 2.500176 4.927112 1.387866 4.562869 0.000000 4.574209 4.648038 3.283587 7.005408 3.079076 4.484868 2.500173 5.016338 1.387944 4.562660 2.415932 0.000000 4.923169 3.925762 4.512095 5.619189 4.819942 5.912709 3.781957 5.707339 2.403852 5.871766 1.394838 2.789738 0.000000 5.025654 5.092619 4.511935 6.004701 4.205060 5.449384 3.781991 5.784543 2.403896 5.871651 2.789645 1.394930 2.415911 0.000000 1.361945 1.221292 3.586493 5.654628 3.471599 3.412733 4.301073 2.361367 3.871181 4.733626 3.644885 4.405709 3.998223 4.702181 0.000000 5.187864 4.778928 5.014544 5.225577 4.955569 6.092475 4.281277 6.096346 2.775730 6.426939 2.415893 2.416016 1.394807 1.394834 4.516416 0.000000 2.344148 2.384385 4.746132 4.169898 4.463556 4.554539 5.175016 3.663045 4.337336 6.033874 3.912106 4.582464 3.725285 4.423968 1.484731 4.001352 0.000000 3.562337 2.885656 5.750474 3.705519 5.691542 5.811085 6.045834 4.772480 5.134124 7.008085 4.361908 5.509212 3.941874 5.182926 2.467587 4.410922 1.379840 0.000000 2.712552 3.549928 5.143802 3.705125 4.507410 4.656291 5.499665 4.110043 4.527673 6.486475 4.381064 4.343937 4.014921 3.974285 2.467710 3.797347 1.379995 2.415995 0.000000 4.895659 5.019260 7.225276 1.410554 6.802123 7.025691 7.341610 6.300696 6.136092 8.610896 5.548508 5.973201 4.657120 5.155657 4.244075 4.425596 2.759344 2.416105 2.415904 0.000000 4.688913 4.259835 6.930278 2.429723 6.757902 6.942076 7.086499 6.001640 5.986658 8.255255 5.177811 6.142443 4.409558 5.510262 3.746682 4.606571 2.389628 1.394959 2.789619 1.394839 0.000000 4.080954 4.735179 6.435875 2.429344 5.795969 6.008775 6.626761 5.489632 5.475587 7.817367 5.194095 5.123421 4.475145 4.392810 3.746858 4.023145 2.389886 2.789941 1.394928 1.394845 2.415984 0.000000 3.878034 4.814170 2.122644 8.795134 1.098075 2.152114 2.697167 3.463203 3.266965 2.677690 4.498098 3.179551 5.416201 4.383174 4.526361 5.368855 5.405918 6.662558 5.263032 7.561630 7.647120 6.464462 0.000000 2.522824 3.484952 2.136242 7.079059 1.091594 2.097057 2.685461 2.719803 2.521605 3.376883 3.431390 2.465642 4.115614 3.353090 2.980240 4.083180 3.676069 4.944007 3.540706 5.817054 5.888547 4.771726 1.762583 0.000000 2.609020 4.491157 3.375024 8.192252 2.127461 1.098418 4.523052 2.141106 4.803240 3.875109 5.650318 4.743524 6.348470 5.556806 3.833305 6.307025 4.718998 6.053794 4.525760 6.932063 7.045595 5.785763 2.440982 2.351842 0.000000 3.347205 4.535270 2.793529 9.436654 2.194789 1.094428 4.160815 2.167323 4.949155 2.636675 5.798452 5.272468 6.799359 6.356771 4.327791 7.044430 5.568110 6.774920 5.737986 8.094689 7.956617 7.094592 2.505150 3.038698 1.748530 0.000000 5.240548 5.040766 2.125712 9.303284 2.719208 4.138029 1.099415 4.944456 2.138959 2.651716 3.337835 2.641108 4.495764 4.005822 5.242544 4.760727 6.065612 7.009077 6.214143 8.112886 7.984886 7.297136 2.550605 3.107495 4.787561 4.408796 0.000000 5.136861 4.186277 2.107996 9.098125 3.357583 4.551343 1.098334 4.849393 2.126495 2.647394 2.614163 3.336284 3.982145 4.489405 4.767629 4.745293 5.682810 6.365696 6.201369 7.861235 7.442772 7.302813 3.707057 3.687816 5.429365 4.844054 1.751831 0.000000 2.117851 2.302057 2.679072 8.101930 2.844454 2.182036 3.998018 1.095012 4.460002 3.085935 4.692560 5.217643 5.621022 6.066271 2.478146 6.243805 3.946375 4.851744 4.676745 6.694289 6.186953 6.050738 3.838565 3.201875 3.069636 2.534222 4.800474 4.362268 0.000000 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1.751081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4566127 0.2148577 0.1755434</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.94575 -9.92904 -9.90402 -9.90020 -9.89940 -9.89545 -9.89419 -9.89245 -9.89197 -9.89133 -9.89083 -9.88888 -9.88750 -9.88721 -9.88574 -9.88545 -9.88298 -1.01145 -0.92834 -0.84553 -0.83903 -0.77352 -0.77174 -0.71462 -0.68760 -0.67731 -0.67538 -0.66684 -0.63410 -0.61975 -0.58091 -0.55924 -0.55145 -0.53774 -0.52395 -0.51085 -0.48731 -0.48187 -0.47247 -0.45302 -0.45005 -0.43667 -0.42469 -0.41374 -0.40482 -0.39843 -0.39222 -0.38608 -0.38428 -0.37702 -0.36901 -0.36592 -0.36318 -0.35731 -0.34309 -0.34026 -0.33350 -0.32664 -0.32233 -0.31646 -0.31399 -0.30429 -0.29764 -0.29335 -0.28587 -0.27628 -0.27335 -0.26720 -0.23554 -0.22289 -0.21399 -0.20949 -0.20667 -0.17390 -0.15574</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.04107 -0.02892 -0.02149 -0.01977 0.03117 0.06002 0.08329 0.08934 0.09404 0.10323 0.10845 0.10988 0.11644 0.12202 0.12641 0.12930 0.13760 0.13801 0.14567 0.14703 0.15036 0.16071 0.16482 0.16716 0.16810 0.17389 0.17857 0.18197 0.18364 0.18812 0.19801 0.20073 0.20837 0.21640 0.22339 0.22474 0.23107 0.23629 0.23832 0.24232 0.25360 0.26250 0.26530 0.27667 0.28610 0.29016 0.29790 0.30184 0.30351 0.30789 0.31135 0.31897 0.32416 0.32666 0.33597 0.34564 0.34787 0.35778 0.36032 0.36465 0.36522 0.36706 0.37770 0.38024 0.38474 0.39035 0.39373 0.39820 0.40348 0.40528 0.41421 0.41956 0.42196 0.43046 0.43782 0.44740 0.45135 0.45956 0.46296 0.46995 0.47369 0.48337 0.49279 0.49721 0.50818 0.51036 0.52694 0.53918 0.54188 0.55365 0.56545 0.57748 0.58188 0.58768 0.60954 0.61889 0.62736 0.64991 0.65790 0.66840 0.67182 0.67666 0.67972 0.70604 0.71976 0.73539 0.75047 0.75960 0.76562 0.79106 0.79997 0.80774 0.82373 0.83383 0.84179 0.85808 0.89627 0.90709 0.91698 0.92523 0.93821 0.94464 0.94916 0.95531 0.96139 0.97701 0.98393 0.99449 1.00012 1.01446 1.02340 1.03066 1.05973 1.07153 1.07512 1.09561 1.10566 1.11756 1.12512 1.14667 1.15227 1.16681 1.16870 1.19728 1.20193 1.21416 1.22281 1.24981 1.27754 1.30432 1.31038 1.35876 1.36935 1.37869 1.41497 1.42747 1.45271 1.50303 1.54709 1.62823 1.76458 1.81470 22.29421 22.35455 22.51336 22.52137 22.55606 22.57635 22.58197 22.59984 22.60536 22.63940 22.65403 22.68622 22.69693 22.70313 22.70987 22.74266 22.82258 22.82721 31.49716 31.55823 41.55156 41.60561</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </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"
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                           <atom elementType="O"
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                                 x3="0.263626"
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                                 z3="-2.080334">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.588106"
                                 y3="0.077083"
                                 z3="0.046181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
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                           <bond atomRefs2="a6 a8" order="S"/>
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                           <bond atomRefs2="a6 a25" order="S"/>
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                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
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                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.497824 0.000000 3.377147 4.857092 2.818451 9.701004 2.196697 1.107556 4.254534 2.149015 5.042266 2.828488 5.164593 6.137507 6.322469 7.147217 4.568713 7.230586 5.768547 7.032577 5.977614 8.378783 8.225327 7.338889 2.548644 3.092409 1.774780 0.000000 5.322085 6.441199 2.168983 9.865159 2.743528 4.249599 1.121143 5.009234 2.167847 2.830973 3.462209 2.626270 4.622058 4.037359 6.073939 4.856006 6.782355 7.831538 6.786712 8.748233 8.740821 7.812308 2.688769 2.854349 4.870149 4.621636 0.000000 5.434156 5.905309 2.093648 10.152382 3.395634 4.615477 1.108990 4.942444 2.157097 2.536694 2.962446 3.142528 4.245496 4.374476 5.889574 4.822227 6.781619 7.635283 7.144386 8.966151 8.674264 8.242178 3.785507 3.622715 5.510836 4.863814 1.784312 0.000000 2.125007 2.476134 2.679439 8.232177 2.756480 2.188586 3.846478 1.103147 4.033156 3.384618 3.461275 5.327492 4.443609 6.019481 2.607315 5.651663 4.028867 5.020876 4.767001 6.848912 6.348449 6.148233 3.811483 3.029637 3.090613 2.599281 4.729151 4.291463 0.000000 2.109385 2.958421 4.027635 8.258010 3.529140 2.197802 5.339601 1.105974 5.549061 4.520427 5.032619 6.710532 5.832120 7.337685 2.848158 6.953963 4.154208 5.232970 4.732379 6.894304 6.502707 6.105084 4.363033 3.833966 2.579847 2.442917 6.043413 5.915648 1.800668 0.000000 5.543189 6.015898 2.119735 11.279888 3.419868 4.062342 2.656234 4.492123 3.993924 1.104683 4.433131 5.180331 5.833729 6.423117 6.185201 6.701496 7.406972 8.362207 7.897770 9.977265 9.587523 9.182660 3.744894 4.211124 5.080728 3.782444 3.167064 2.259843 3.838170 5.176809 0.000000 5.595339 6.715104 2.177334 11.388064 2.808643 3.595474 2.802248 4.601263 4.278126 1.120283 5.064702 5.208771 6.448365 6.566573 6.568190 7.099897 7.679004 8.835273 7.866416 10.126257 9.976876 9.124956 2.580220 3.751782 4.363226 3.248168 2.729547 2.948050 4.356375 5.306439 1.801047 0.000000 4.693628 5.532496 2.131314 10.910299 2.731217 2.769314 3.407585 3.406055 4.621940 1.103215 4.915628 5.842487 6.285406 7.039552 5.581352 7.231621 6.885393 7.988892 7.301641 9.570300 9.250789 8.660892 3.037909 3.758601 3.735011 2.164183 3.846077 3.549223 3.077597 3.890517 1.781136 1.796333 0.000000 3.360833 3.110737 2.724039 7.696745 3.411599 3.977949 2.753566 3.372103 2.172073 3.895949 1.095561 3.430276 2.181724 3.919581 3.230409 3.446296 4.099117 4.755037 4.833474 6.431124 5.889978 5.952645 4.424887 3.135125 4.812865 4.624277 3.815215 3.006458 2.610410 4.297734 3.940658 4.804862 4.304763 0.000000 5.959849 6.977048 4.026124 8.811946 4.236819 5.716423 2.751725 6.216318 2.177603 5.073885 3.435706 1.097771 3.917126 2.179177 6.432791 3.442503 6.652951 7.509140 6.435202 7.920677 8.095372 7.103339 4.290706 3.685030 6.113064 6.406341 2.360487 3.321666 6.002626 7.320015 5.325906 5.080833 6.029025 4.336335 0.000000 4.267340 3.520828 5.040574 5.904235 5.344300 5.843668 4.732098 5.020096 3.446545 6.347537 2.173515 3.915113 1.095805 3.439170 3.482256 2.181394 3.441657 3.450733 4.186526 4.831532 4.190489 4.815551 6.298701 4.631920 6.384450 6.708246 5.588814 5.046090 4.535529 5.819161 6.407378 7.168852 6.765239 2.508542 5.012832 0.000000 6.528093 7.182098 5.851945 7.314971 5.912811 7.151725 4.730925 7.255484 3.451223 7.133921 3.920386 2.179067 3.439908 1.096319 6.577201 2.180345 6.285317 6.774616 5.981668 6.704297 6.973291 6.199127 6.211193 5.029441 7.425557 8.050034 4.714851 5.237185 7.066037 8.317572 7.341586 7.357791 7.978663 5.015863 2.506199 4.348581 0.000000 5.830294 5.782964 6.240741 5.656713 6.353210 7.209335 5.467121 6.781128 3.942119 7.635577 3.444428 3.444266 2.182316 2.181983 5.351080 1.095981 4.823794 4.857579 4.879754 5.016405 4.954883 4.973982 7.023381 5.413522 7.544733 8.179085 5.930834 5.894792 6.500875 7.706075 7.770568 8.190427 8.276889 4.352465 4.349554 2.515327 2.515646 0.000000 4.044984 2.552190 6.831070 4.621486 6.687673 6.368214 7.192220 5.049241 6.222751 8.005732 4.927022 6.881785 4.323437 6.469491 2.667013 5.243831 2.167012 1.095410 3.430953 3.453179 2.175857 3.917956 7.727017 6.084202 6.629525 7.189822 8.090236 7.653314 4.937015 5.251805 8.262663 8.940754 7.962016 4.664401 7.923789 3.431604 7.281114 5.239137 0.000000 2.422344 4.025185 5.374687 4.616926 4.367803 4.182609 5.806326 3.827858 5.065265 6.666479 4.639141 5.374157 4.551513 5.308806 2.766183 4.909472 2.172146 3.433741 1.093541 3.450726 3.920696 2.170724 4.977901 3.528279 3.805342 5.249315 6.203871 6.768015 4.481771 4.345883 7.418930 7.172192 6.704718 4.810264 6.023827 4.659484 5.920718 5.269295 4.326736 0.000000 5.828976 4.955631 8.736256 2.690100 8.409443 8.235259 8.870227 7.113074 7.653552 10.054807 6.501745 7.901630 5.494594 7.101450 4.663332 5.853657 3.450070 2.170750 3.924102 2.189299 1.096882 3.453952 9.328175 7.588525 8.274462 9.184261 9.618135 9.432341 7.171830 7.369101 10.378535 10.884654 10.119999 6.588834 8.901304 4.679602 7.612500 5.400935 2.512089 5.017573 0.000000 4.829496 5.852392 7.634137 2.688681 6.690012 6.668184 7.772028 6.290181 6.731526 9.007951 6.277973 6.612935 5.671825 6.049228 4.714502 5.549355 3.447821 3.919647 2.170523 2.187906 3.453389 1.096901 7.189705 5.720888 6.217760 7.738924 8.075178 8.716044 6.856031 6.740639 9.706652 9.465449 9.147304 6.686679 7.241175 5.644360 6.308711 5.427618 5.014844 2.503528 4.362010 0.000000 6.837000 7.211959 9.692517 1.016001 8.927619 8.927063 9.689633 8.327157 8.449585 11.113191 7.801644 8.212316 6.839000 7.310544 6.314120 6.562614 4.845774 4.552059 4.059046 2.102288 3.374617 2.664866 9.513342 7.926143 8.573236 9.997056 10.072268 10.524636 8.744526 8.713141 11.691970 11.656461 11.284842 8.245161 8.926643 6.553663 7.408993 6.034234 5.515330 4.777305 3.703384 2.469955 0.000000 7.141557 6.938007 10.057337 1.016022 9.490833 9.435419 10.059046 8.587766 8.757065 11.466195 7.873929 8.654824 6.780114 7.678629 6.298771 6.666489 4.846200 4.057191 4.554799 2.102225 2.664357 3.374493 10.228337 8.529635 9.242050 10.474652 10.599640 10.768123 8.845057 8.914327 11.920081 12.141290 11.611854 8.213099 9.507012 6.241724 7.882445 6.023532 4.783905 5.511774 2.470993 3.701972 1.743826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4090684 0.1801574 0.1448666</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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 13692 LenP2D= 42909.</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= 264 RedAO= T EigKep= 5.99D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 255 255 255 MxSgAt= 44 MxSgA2= 44.</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">-957.354209677436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.400535500311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046325822875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.617273555754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216738055443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.770962916198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.846310639556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.692144737662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.921181821464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.768981930409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076837192747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.770853689252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001871758843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.770992386536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138697284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771032354989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039968453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771035335890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002980901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771350523530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315187640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351607282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001083752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351239178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000368103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351758127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000518949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351779277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351781581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351781815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351781865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.771351781854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-957.771351782</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.544970455358e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.940333028876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.174374238252e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231422 IEndB=      231422 NGot=  4160749568 MDV=  3548700457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3548700457 LenY=  3548630320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.32889849e-01 -2.77606940e-01 9.27776590e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007271588 0.003685166 0.012936169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024987306 0.002494745 -0.045686724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001245377 -0.000342258 -0.003592551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012990512 0.004202801 -0.003220871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001548582 0.020239737 0.001427541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002194506 0.000771932 0.010310340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383914 -0.008333908 -0.010106876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034409217 0.025203962 0.006929071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025959505 0.006073347 -0.005636142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978040 0.002977073 -0.014632974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007691454 -0.000861071 -0.012084940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004845802 -0.008612296 0.013062211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007894921 -0.001029046 -0.009340549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959678 -0.004192237 0.011534433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044197621 -0.016428977 0.012871310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011977002 -0.004904690 0.001753913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041640820 0.016463858 -0.003135204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020161492 -0.005381343 -0.015047171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015997443 -0.008023073 0.024123655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037568517 -0.012835534 0.009294297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251762 0.004233297 -0.020335868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011170066 -0.000555732 0.016484571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009012773 -0.006864199 0.010977065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004233722 -0.007369310 -0.004668251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415180 0.002452119 0.006076518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667795 0.003581871 -0.002584301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009008905 -0.006129502 0.010610676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620244 0.003113073 -0.005741580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003594694 -0.008778878 -0.005820036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002068886 0.007830768 0.002558101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105704 -0.004606594 -0.004716085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010236761 -0.003018629 0.010746799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208979 0.006091706 0.002711127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003496658 0.003714772 -0.003904014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245862 0.000854693 0.003305075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004382113 -0.000194881 -0.004938703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146994 -0.002450133 0.006358669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006357161 -0.002293120 0.000949306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005135928 0.001542626 -0.004025667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504285 0.002755648 0.000562188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005749576 -0.000588310 -0.003567034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155771 -0.002415207 0.005635336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002837096 -0.001234292 0.002547587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003824829 -0.000839974 -0.000980417</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045686724</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011617894</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807564957691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807882107090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317149399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807882948572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000841482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027340642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144392070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808026770877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000569765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027923662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001152785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027931330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027959879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027962343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027962384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.808027962446</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">-957.808027962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.529143405641e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.757598180484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.083874422153e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231422 IEndB=      231422 NGot=  4160749568 MDV=  3548700457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3548700457 LenY=  3548630320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.783090 -18.734658 -14.019370 -13.986171 -10.005640 -9.959907 -9.934909 -9.917752 -9.909965 -9.907830 -9.905248 -9.904761 -9.904305 -9.903082 -9.902773 -9.901510 -9.895368 -9.894085 -9.893633 -9.893155 -9.890879 -9.886232 -0.981346 -0.904133 -0.850817 -0.833872 -0.765902 -0.762162 -0.708425 -0.682836 -0.676168 -0.673701 -0.659837 -0.627700 -0.616510 -0.579747 -0.560342 -0.552896 -0.532139 -0.521821 -0.505079 -0.486814 -0.481218 -0.477936 -0.454286 -0.447572 -0.423941 -0.420527 -0.410682 -0.399049 -0.394120 -0.390891 -0.384127 -0.380097 -0.375042 -0.371010 -0.363142 -0.357043 -0.354374 -0.344797 -0.341890 -0.340278 -0.334344 -0.327206 -0.317679 -0.309722 -0.300605 -0.293752 -0.292940 -0.285656 -0.281680 -0.277381 -0.269048 -0.235287 -0.224751 -0.212713 -0.207772 -0.206644 -0.180602 -0.160318 -0.060144 -0.034501 -0.026699 -0.024512 0.026936 0.050455 0.067167 0.082242 0.090837 0.097390 0.098006 0.103167 0.108173 0.113647 0.116925 0.120605 0.126118 0.132975 0.142543 0.145443 0.147846 0.153182 0.156138 0.158993 0.165830 0.167119 0.171648 0.178533 0.181841 0.183458 0.188748 0.192730 0.196571 0.205576 0.209806 0.217185 0.222384 0.225212 0.230354 0.242335 0.246541 0.253615 0.259028 0.260098 0.275171 0.282950 0.283919 0.291276 0.295695 0.304410 0.308827 0.310354 0.313248 0.315491 0.328959 0.331277 0.337833 0.342979 0.348995 0.354971 0.361527 0.361638 0.364120 0.366896 0.377534 0.381521 0.382990 0.388755 0.391089 0.393177 0.398125 0.404425 0.410514 0.417812 0.420742 0.423973 0.429404 0.433050 0.437379 0.442981 0.455094 0.458914 0.469950 0.473846 0.480285 0.487560 0.490624 0.496061 0.505943 0.515574 0.529849 0.537369 0.544754 0.562179 0.578893 0.603000 0.622873 0.631421 0.635706 0.639730 0.648195 0.658226 0.665353 0.672077 0.697327 0.717649 0.729529 0.733566 0.738045 0.742292 0.774933 0.775542 0.791049 0.806503 0.826322 0.850912 0.870185 0.887297 0.902550 0.913700 0.917059 0.925160 0.933855 0.943990 0.949652 0.963447 0.967542 0.988601 0.998982 1.005656 1.011196 1.018614 1.048635 1.058841 1.061654 1.080006 1.091091 1.102360 1.107372 1.129178 1.145758 1.151077 1.153553 1.172118 1.191464 1.197538 1.201509 1.227341 1.258763 1.290459 1.295565 1.324821 1.365155 1.388973 1.396810 1.422600 1.429277 1.489690 1.535460 1.540142 1.730101 1.819856 22.284661 22.341054 22.494973 22.507691 22.543334 22.569483 22.575966 22.579190 22.590845 22.622775 22.646623 22.668107 22.680658 22.681622 22.704517 22.720664 22.784240 22.798881 31.482680 31.539475 41.551980 41.593424</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.115620 29.117176 22.046895 22.049776 15.956329 15.957961 15.958780 15.957403 15.958391 15.957429 15.954441 15.954103 15.954057 15.954912 15.954968 15.955236 15.955993 15.956823 15.955009 15.956185 15.955568 15.954196 2.474966 2.796959 1.859633 1.725583 1.569910 1.496939 1.511306 1.589726 1.611507 1.664730 1.604833 1.544727 1.575664 1.634332 1.449766 1.525111 1.445019 1.532824 1.521192 1.454944 1.321250 1.388854 1.485012 1.104620 1.087898 1.193573 1.276264 1.279069 1.643520 1.300266 1.348288 1.249911 1.406816 1.772298 1.211556 1.206467 1.329149 1.285239 1.152931 1.371053 1.376802 1.326691 1.518257 1.094525 1.366796 1.246403 1.360769 1.410278 1.454548 1.957343 1.404088 2.118060 1.282009 1.151641 1.696771 1.923087 1.561431 1.666716 1.894739 1.374688 1.383347 1.392080 1.948068 1.282325 2.000536 1.177491 1.310401 1.258181 1.208146 1.231888 1.413311 1.317193 1.286282 1.659408 1.287141 1.292232 1.171413 1.177847 1.258292 1.351515 1.343027 1.323949 1.332434 1.405196 1.348014 1.224360 1.439255 1.298812 1.336785 1.517606 1.873569 1.387932 1.326445 1.404426 1.502875 1.297435 1.293229 1.483698 1.284138 1.292677 1.549730 1.589870 1.136963 1.303412 1.371647 1.342059 1.414080 1.531144 1.306723 1.440208 1.571550 1.613978 1.615124 1.420501 1.460706 1.852464 1.867424 1.690780 2.042229 1.881804 1.549220 1.788717 1.944629 1.470630 1.899362 1.679400 2.025638 1.823406 2.167417 1.754554 1.933560 1.686440 1.761166 1.964912 1.969359 2.385752 2.065194 2.349286 2.169833 2.198067 2.132878 1.979757 1.859522 1.940170 1.847278 1.993361 2.046971 1.988389 1.792328 2.440896 2.032389 1.967634 2.196837 2.268596 2.190421 3.105551 3.037908 2.637533 2.017328 2.087398 2.403287 2.062023 2.388848 2.140403 2.463782 2.441547 2.217869 2.703689 2.400064 2.344051 2.698615 2.346155 2.520554 2.686187 2.994787 2.942878 3.025971 2.952632 2.827702 2.861998 2.908686 2.885565 2.902230 2.960559 2.885096 2.955853 2.891923 2.823126 2.832997 2.891284 2.733816 2.880796 3.086223 2.765749 2.830938 2.690364 2.926703 2.703705 2.660156 2.680663 2.627242 2.709731 2.839000 2.758021 2.612538 2.670654 2.759713 2.804217 2.748296 2.873198 2.833528 2.958086 2.944522 3.388874 2.898171 3.049442 3.464283 3.358193 5.098630 5.413563 57.409977 57.406656 57.409848 57.406739 57.404201 57.397816 57.406422 57.406598 57.399218 57.399142 57.403625 57.380975 57.390028 57.388914 57.396944 57.398578 57.381609 57.382402 80.071004 80.072694 105.847675 105.838784</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.529143405641D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7694.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T11:19:10.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.252795 -0.231507 -0.021489 -0.703645 -0.374977 -0.474263 -0.541252 -0.299680 0.485216 -0.654585 -0.400955 -0.414279 -0.227332 -0.264710 0.167970 -0.232509 0.334984 -0.400312 -0.334225 0.533106 -0.431306 -0.433236 0.185284 0.265777 0.217220 0.217381 0.186403 0.222488 0.254761 0.211112 0.230044 0.193333 0.235215 0.252151 0.249912 0.227693 0.225382 0.225948 0.264712 0.251746 0.226004 0.223789 0.302549 0.302875</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.34135"
                        y3="1.98761"
                        z3="0.17373"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.26363"
                        y3="1.88507"
                        z3="-2.08033"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.58811"
                        y3="0.07708"
                        z3="0.04618"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.72071"
                        y3="-0.00075"
                        z3="0.92247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.93448"
                        y3="0.74398"
                        z3="1.20033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63057"
                        y3="2.23798"
                        z3="0.95023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.51918"
                        y3="-1.40456"
                        z3="0.13183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.69178"
                        y3="2.46856"
                        z3="-0.23465"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10529"
                        y3="-1.96352"
                        z3="0.00341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.97141"
                        y3="0.54018"
                        z3="-0.18707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2090"
                        y3="-1.45364"
                        z3="-0.97009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.68381"
                        y3="-3.03928"
                        z3="0.8233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.08115"
                        y3="-2.00748"
                        z3="-1.11814"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39525"
                        y3="-3.60268"
                        z3="0.67151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.56775"
                        y3="1.73636"
                        z3="-0.86569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4919"
                        y3="-3.08719"
                        z3="-0.30076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.88711"
                        y3="1.2929"
                        z3="-0.36317"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92163"
                        y3="1.04259"
                        z3="-1.3053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.15989"
                        y3="1.10199"
                        z3="1.0183"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.46438"
                        y3="0.42299"
                        z3="0.50065"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.19021"
                        y3="0.61589"
                        z3="-0.88819"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.42492"
                        y3="0.67373"
                        z3="1.44761"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5570"
                        y3="0.6495"
                        z3="2.12793"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.97981"
                        y3="0.22267"
                        z3="1.39204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1805"
                        y3="2.66688"
                        z3="1.86602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5651"
                        y3="2.80248"
                        z3="0.76405"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.97962"
                        y3="-1.78976"
                        z3="1.0787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.13849"
                        y3="-1.80066"
                        z3="-0.69849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.02093"
                        y3="1.90747"
                        z3="-1.12559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.60411"
                        y3="3.54061"
                        z3="-0.49194"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.37838"
                        y3="0.04799"
                        z3="-1.08843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.65997"
                        y3="0.32193"
                        z3="0.66925"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.99009"
                        y3="1.62874"
                        z3="-0.36531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.52669"
                        y3="-0.61225"
                        z3="-1.5957"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.36655"
                        y3="-3.43691"
                        z3="1.58545"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.76622"
                        y3="-1.59312"
                        z3="-1.86633"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.08384"
                        y3="-4.43506"
                        z3="1.31345"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.49454"
                        y3="-3.51461"
                        z3="-0.4157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.70369"
                        y3="1.19442"
                        z3="-2.36802"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.36474"
                        y3="1.28946"
                        z3="1.74523"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.97911"
                        y3="0.43001"
                        z3="-1.62726"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.62114"
                        y3="0.52728"
                        z3="2.51684"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.92129"
                        y3="-0.1366"
                        z3="1.90916"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.46392"
                        y3="-0.17666"
                        z3="0.2524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/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-19589.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=000050826-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000405 0.000058 0.096435 0.026062</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.718699e-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">1763.0013412524</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-0.341345"
                                 y3="1.987613"
                                 z3="0.173728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.263626"
                                 y3="1.88507"
                                 z3="-2.080334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.588106"
                                 y3="0.077083"
                                 z3="0.046181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.720706"
                                 y3="-0.000745"
                                 z3="0.922467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.934477"
                                 y3="0.743978"
                                 z3="1.20033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.630573"
                                 y3="2.237976"
                                 z3="0.950226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.519177"
                                 y3="-1.404564"
                                 z3="0.131826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.691778"
                                 y3="2.468561"
                                 z3="-0.234653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.105293"
                                 y3="-1.963524"
                                 z3="0.003411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.97141"
                                 y3="0.540177"
                                 z3="-0.187068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2090"
                                 y3="-1.453635"
                                 z3="-0.970092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.683811"
                                 y3="-3.039282"
                                 z3="0.823304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.081152"
                                 y3="-2.007485"
                                 z3="-1.11814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.395245"
                                 y3="-3.602682"
                                 z3="0.671505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.567749"
                                 y3="1.736357"
                                 z3="-0.865685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.491904"
                                 y3="-3.08719"
                                 z3="-0.300758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.887111"
                                 y3="1.292898"
                                 z3="-0.363169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.921629"
                                 y3="1.042595"
                                 z3="-1.305303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.159888"
                                 y3="1.101989"
                                 z3="1.018298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.46438"
                                 y3="0.422988"
                                 z3="0.500653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.190209"
                                 y3="0.615886"
                                 z3="-0.888189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.42492"
                                 y3="0.673732"
                                 z3="1.447614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.556999"
                                 y3="0.649499"
                                 z3="2.127933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.979806"
                                 y3="0.222668"
                                 z3="1.39204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.180504"
                                 y3="2.666883"
                                 z3="1.866018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.565105"
                                 y3="2.802483"
                                 z3="0.764049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.979624"
                                 y3="-1.789759"
                                 z3="1.078702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.138487"
                                 y3="-1.800658"
                                 z3="-0.69849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.020931"
                                 y3="1.907468"
                                 z3="-1.125589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.604112"
                                 y3="3.540613"
                                 z3="-0.491943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.378385"
                                 y3="0.047989"
                                 z3="-1.088426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.659969"
                                 y3="0.321927"
                                 z3="0.669254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.990086"
                                 y3="1.628738"
                                 z3="-0.365306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.526691"
                                 y3="-0.612245"
                                 z3="-1.595704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.366547"
                                 y3="-3.436905"
                                 z3="1.585451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.766216"
                                 y3="-1.593124"
                                 z3="-1.866325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.083844"
                                 y3="-4.43506"
                                 z3="1.313449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.494539"
                                 y3="-3.514608"
                                 z3="-0.415698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.70369"
                                 y3="1.19442"
                                 z3="-2.368024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.364738"
                                 y3="1.289456"
                                 z3="1.745226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.97911"
                                 y3="0.430005"
                                 z3="-1.627264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.62114"
                                 y3="0.527277"
                                 z3="2.516838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.921285"
                                 y3="-0.136603"
                                 z3="1.909163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.463915"
                                 y3="-0.176661"
                                 z3="0.252396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.336087 0.000000 3.769330 4.756755 0.000000 6.423600 6.507906 9.350290 0.000000 3.053666 4.721516 1.484601 8.691606 0.000000 2.430267 4.205380 2.530539 8.646184 1.544972 0.000000 4.648359 5.479502 1.485720 9.379299 2.469779 3.837642 0.000000 1.490555 2.751473 3.064979 7.898184 2.564696 1.529197 4.298231 0.000000 4.330358 4.976489 2.522824 8.120556 3.074204 4.338776 1.525777 4.457695 0.000000 4.864437 5.727023 1.477292 10.763132 2.472955 3.107326 2.447997 3.804854 3.810437 0.000000 3.728718 3.814212 3.006003 7.328949 3.538009 4.397327 2.559990 4.019648 1.418110 4.329451 0.000000 5.243457 6.039277 3.733897 8.004337 4.002421 5.363014 2.553236 5.608536 1.416731 4.964039 2.440490 0.000000 4.219980 4.013863 4.377730 6.324212 4.694664 5.445689 3.858536 4.894775 2.457713 5.734619 1.411793 2.819380 0.000000 5.612672 6.174314 4.911829 7.102238 5.061700 6.260005 3.857710 6.273923 2.461189 6.232312 2.824082 1.414519 2.444266 0.000000 1.403553 1.260944 4.566817 5.724332 4.185549 3.711929 5.250084 2.457598 4.646461 5.707333 3.652915 5.543368 3.783763 5.638763 0.000000 5.164597 5.286054 5.174889 6.193770 5.354549 6.298588 4.371170 5.969858 2.846151 6.558850 2.451445 2.449397 1.415130 1.413528 4.857108 0.000000 2.395183 2.436191 5.623502 4.245330 5.098387 4.798713 6.062118 3.769237 5.165071 6.901950 4.183026 5.738204 3.837186 5.499673 1.479829 4.597355 0.000000 3.705076 2.894031 6.718286 3.726439 6.376625 6.110916 7.038317 4.946028 6.001619 7.987674 4.837936 6.511741 4.172089 6.040532 2.493055 4.895692 1.421441 0.000000 2.784564 3.716254 5.919027 3.728891 5.110172 4.923781 6.270600 4.274662 5.349685 7.254237 4.672720 5.653510 4.307475 5.364970 2.546904 4.698010 1.421022 2.445996 0.000000 5.064575 5.142520 8.072715 1.391342 7.438795 7.337210 8.198363 6.528654 7.007374 9.461545 6.154027 7.063404 5.266913 6.312778 4.333076 5.361359 2.853988 2.454683 2.457576 0.000000 4.852245 4.295357 7.852741 2.449720 7.425596 7.248035 8.034755 6.201394 6.861607 9.188719 5.782827 7.126961 4.880502 6.423033 3.791857 5.266432 2.457285 1.401913 2.827223 1.428727 0.000000 4.187341 4.889533 7.176527 2.449762 6.364591 6.274014 7.366892 5.677326 6.294767 8.555021 5.643067 6.346288 4.995278 5.786512 3.826741 5.079756 2.455027 2.822749 1.402862 1.428315 2.458656 0.000000 3.993732 5.816642 2.159240 9.378261 1.121119 2.183694 2.864446 3.517080 3.667279 2.715095 4.419732 4.337971 5.552720 5.495354 5.211195 6.021213 6.021452 7.342633 5.841133 8.187910 8.313685 7.015028 0.000000 2.698864 4.455777 2.102180 7.718050 1.104497 2.163369 2.570153 2.788033 2.592966 3.397659 2.997299 3.324363 3.939814 4.202774 3.725401 4.464311 4.379406 5.654379 4.248524 6.508628 6.589624 5.423800 1.791999 0.000000 2.589934 4.707303 3.464133 8.392595 2.170064 1.106887 4.623435 2.165872 4.991556 4.065366 5.095685 5.821879 5.989157 6.627326 3.985094 6.704181 4.837624 6.223130 4.691111 7.145192 7.237280 5.963933 2.456252 2.497823 0.000000 3.377147 4.857092 2.818451 9.701004 2.196697 1.107556 4.254534 2.149015 5.042266 2.828488 5.164593 6.137507 6.322469 7.147217 4.568713 7.230587 5.768546 7.032577 5.977614 8.378783 8.225326 7.338889 2.548644 3.092409 1.774780 0.000000 5.322085 6.441199 2.168982 9.865160 2.743529 4.249599 1.121143 5.009234 2.167847 2.830974 3.462209 2.626270 4.622058 4.037360 6.073939 4.856007 6.782355 7.831539 6.786712 8.748234 8.740821 7.812308 2.688769 2.854350 4.870150 4.621636 0.000000 5.434156 5.905310 2.093649 10.152383 3.395634 4.615478 1.108991 4.942445 2.157097 2.536695 2.962446 3.142528 4.245496 4.374476 5.889574 4.822227 6.781619 7.635283 7.144386 8.966151 8.674264 8.242178 3.785507 3.622715 5.510837 4.863815 1.784312 0.000000 2.125008 2.476134 2.679439 8.232178 2.756479 2.188586 3.846478 1.103147 4.033155 3.384617 3.461275 5.327492 4.443610 6.019481 2.607315 5.651663 4.028867 5.020877 4.767001 6.848913 6.348449 6.148233 3.811482 3.029637 3.090613 2.599280 4.729151 4.291463 0.000000 2.109386 2.958421 4.027636 8.258010 3.529140 2.197803 5.339601 1.105974 5.549061 4.520427 5.032619 6.710532 5.832120 7.337686 2.848158 6.953963 4.154208 5.232970 4.732379 6.894304 6.502707 6.105084 4.363033 3.833966 2.579847 2.442917 6.043414 5.915648 1.800669 0.000000 5.543189 6.015899 2.119735 11.279889 3.419867 4.062341 2.656234 4.492123 3.993923 1.104683 4.433131 5.180331 5.833730 6.423118 6.185201 6.701497 7.406972 8.362207 7.897769 9.977265 9.587523 9.182659 3.744893 4.211124 5.080727 3.782444 3.167064 2.259844 3.838169 5.176809 0.000000 5.595339 6.715104 2.177334 11.388064 2.808643 3.595473 2.802247 4.601263 4.278125 1.120283 5.064701 5.208770 6.448365 6.566573 6.568190 7.099897 7.679004 8.835274 7.866415 10.126257 9.976876 9.124956 2.580219 3.751782 4.363226 3.248169 2.729547 2.948050 4.356375 5.306439 1.801047 0.000000 4.693628 5.532496 2.131315 10.910300 2.731217 2.769313 3.407585 3.406055 4.621940 1.103215 4.915628 5.842487 6.285406 7.039552 5.581352 7.231622 6.885393 7.988892 7.301640 9.570300 9.250789 8.660891 3.037909 3.758601 3.735010 2.164184 3.846078 3.549224 3.077597 3.890517 1.781136 1.796333 0.000000 3.360833 3.110737 2.724040 7.696745 3.411599 3.977949 2.753567 3.372103 2.172074 3.895949 1.095562 3.430276 2.181724 3.919582 3.230408 3.446297 4.099117 4.755037 4.833474 6.431124 5.889977 5.952644 4.424887 3.135125 4.812865 4.624277 3.815215 3.006459 2.610409 4.297733 3.940658 4.804862 4.304764 0.000000 5.959849 6.977049 4.026123 8.811947 4.236820 5.716423 2.751725 6.216319 2.177603 5.073886 3.435706 1.097771 3.917126 2.179177 6.432791 3.442503 6.652951 7.509140 6.435203 7.920677 8.095373 7.103339 4.290706 3.685031 6.113065 6.406341 2.360488 3.321666 6.002625 7.320016 5.325906 5.080833 6.029026 4.336336 0.000000 4.267339 3.520828 5.040574 5.904236 5.344300 5.843669 4.732098 5.020097 3.446545 6.347537 2.173515 3.915113 1.095805 3.439171 3.482257 2.181394 3.441658 3.450734 4.186527 4.831533 4.190490 4.815551 6.298702 4.631920 6.384450 6.708246 5.588814 5.046090 4.535529 5.819161 6.407379 7.168852 6.765240 2.508542 5.012833 0.000000 6.528093 7.182099 5.851945 7.314972 5.912811 7.151725 4.730925 7.255484 3.451224 7.133921 3.920387 2.179067 3.439908 1.096319 6.577202 2.180345 6.285317 6.774617 5.981669 6.704298 6.973292 6.199127 6.211194 5.029441 7.425558 8.050034 4.714852 5.237185 7.066037 8.317573 7.341587 7.357791 7.978664 5.015864 2.506199 4.348582 0.000000 5.830294 5.782965 6.240742 5.656713 6.353211 7.209336 5.467121 6.781129 3.942119 7.635578 3.444428 3.444266 2.182317 2.181983 5.351080 1.095981 4.823794 4.857580 4.879754 5.016405 4.954883 4.973982 7.023381 5.413522 7.544733 8.179085 5.930834 5.894792 6.500876 7.706075 7.770569 8.190428 8.276890 4.352465 4.349554 2.515328 2.515646 0.000000 4.044984 2.552190 6.831071 4.621486 6.687673 6.368214 7.192221 5.049242 6.222751 8.005733 4.927023 6.881786 4.323437 6.469492 2.667014 5.243832 2.167012 1.095410 3.430953 3.453179 2.175857 3.917956 7.727017 6.084202 6.629526 7.189822 8.090237 7.653314 4.937016 5.251805 8.262664 8.940755 7.962016 4.664401 7.923789 3.431604 7.281115 5.239138 0.000000 2.422344 4.025185 5.374688 4.616926 4.367804 4.182610 5.806327 3.827858 5.065265 6.666480 4.639141 5.374157 4.551514 5.308807 2.766183 4.909472 2.172145 3.433741 1.093541 3.450726 3.920696 2.170723 4.977902 3.528279 3.805343 5.249315 6.203872 6.768016 4.481771 4.345883 7.418931 7.172192 6.704718 4.810264 6.023828 4.659485 5.920718 5.269295 4.326737 0.000000 5.828976 4.955631 8.736256 2.690100 8.409443 8.235259 8.870227 7.113074 7.653551 10.054807 6.501744 7.901630 5.494593 7.101450 4.663332 5.853657 3.450069 2.170750 3.924102 2.189298 1.096881 3.453952 9.328174 7.588524 8.274462 9.184260 9.618135 9.432341 7.171830 7.369101 10.378535 10.884653 10.119998 6.588834 8.901304 4.679602 7.612500 5.400935 2.512089 5.017572 0.000000 4.829496 5.852392 7.634137 2.688681 6.690012 6.668184 7.772028 6.290182 6.731526 9.007951 6.277973 6.612935 5.671825 6.049228 4.714502 5.549355 3.447821 3.919647 2.170524 2.187906 3.453390 1.096901 7.189705 5.720887 6.217761 7.738924 8.075178 8.716044 6.856031 6.740639 9.706652 9.465449 9.147305 6.686679 7.241175 5.644361 6.308711 5.427618 5.014845 2.503528 4.362009 0.000000 6.837000 7.211959 9.692517 1.016001 8.927619 8.927063 9.689632 8.327158 8.449585 11.113191 7.801644 8.212315 6.839000 7.310544 6.314120 6.562613 4.845774 4.552058 4.059046 2.102288 3.374617 2.664866 9.513342 7.926142 8.573236 9.997055 10.072268 10.524635 8.744526 8.713141 11.691970 11.656460 11.284842 8.245161 8.926642 6.553663 7.408993 6.034234 5.515330 4.777305 3.703384 2.469954 0.000000 7.141557 6.938007 10.057337 1.016022 9.490834 9.435420 10.059046 8.587767 8.757066 11.466196 7.873929 8.654824 6.780114 7.678629 6.298771 6.666489 4.846200 4.057191 4.554800 2.102225 2.664358 3.374493 10.228338 8.529635 9.242051 10.474652 10.599640 10.768123 8.845058 8.914327 11.920081 12.141290 11.611854 8.213099 9.507012 6.241724 7.882445 6.023532 4.783906 5.511773 2.470994 3.701972 1.743826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N2O2</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="-0.116897"
                                 y3="-1.929916"
                                 z3="-0.325405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.490616"
                                 y3="-1.949901"
                                 z3="1.930217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.526572"
                                 y3="-0.346924"
                                 z3="-0.049529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.728608"
                                 y3="0.668632"
                                 z3="-0.90872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.821234"
                                 y3="-0.856529"
                                 z3="-1.252376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.377887"
                                 y3="-2.330709"
                                 z3="-1.121324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.596489"
                                 y3="1.1368"
                                 z3="-0.017294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.413972"
                                 y3="-2.565612"
                                 z3="0.042348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.239997"
                                 y3="1.813399"
                                 z3="0.156302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.859182"
                                 y3="-0.954121"
                                 z3="0.145032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.293769"
                                 y3="1.314037"
                                 z3="1.087068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9259"
                                 y3="2.985255"
                                 z3="-0.575289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.059864"
                                 y3="1.972462"
                                 z3="1.279721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.694439"
                                 y3="3.652713"
                                 z3="-0.378141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.771621"
                                 y3="-1.677868"
                                 z3="0.731462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.243198"
                                 y3="3.147034"
                                 z3="0.550937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.040637"
                                 y3="-1.074836"
                                 z3="0.266869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.053484"
                                 y3="-0.804333"
                                 z3="1.226798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.285413"
                                 y3="-0.750661"
                                 z3="-1.094857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.519988"
                                 y3="0.097444"
                                 z3="-0.522954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.274058"
                                 y3="-0.22942"
                                 z3="0.845965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.50223"
                                 y3="-0.173577"
                                 z3="-1.487734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4559"
                                 y3="-0.747527"
                                 z3="-2.170105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.920535"
                                 y3="-0.234853"
                                 z3="-1.401286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.895826"
                                 y3="-2.641964"
                                 z3="-2.067863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.254548"
                                 y3="-2.99294"
                                 z3="-0.98134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.096988"
                                 y3="1.550988"
                                 z3="-0.931028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.244555"
                                 y3="1.406447"
                                 z3="0.841287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.788119"
                                 y3="-2.109911"
                                 z3="0.974702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.225167"
                                 y3="-3.641772"
                                 z3="0.21385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.304325"
                                 y3="-0.574896"
                                 z3="1.08224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.570657"
                                 y3="-0.73408"
                                 z3="-0.691879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.775234"
                                 y3="-2.050342"
                                 z3="0.236328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.527625"
                                 y3="0.399841"
                                 z3="1.643676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.647667"
                                 y3="3.376419"
                                 z3="-1.304085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.665688"
                                 y3="1.566006"
                                 z3="1.993274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.466114"
                                 y3="4.558669"
                                 z3="-0.951749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.2024"
                                 y3="3.655753"
                                 z3="0.700304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.857583"
                                 y3="-1.059396"
                                 z3="2.273933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.506443"
                                 y3="-0.95347"
                                 z3="-1.835063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.047033"
                                 y3="-0.029728"
                                 z3="1.598149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.676964"
                                 y3="0.074642"
                                 z3="-2.541796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.909209"
                                 y3="0.900215"
                                 z3="-1.881351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.456568"
                                 y3="0.859624"
                                 z3="-0.226153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-20(14-15-6-3-2-4-7-15)12-5-13-22-18(21)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,13,14,6,11,12,18,19,21,22,5,8,7,9,17,20,15,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s6;s7;s3;s9;s9;s11;s12;s1s2;s13s14;s15;s17;s17;s4;s18s20;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4090684 0.1801574 0.1448666</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= 15576 NPrTT= 79134 LenC2= 13692 LenP2D= 42909.</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= 264 RedAO= T EigKep= 5.99D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 255 255 255 MxSgAt= 44 MxSgA2= 44.</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">-957.424915837175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.449094677571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024178840396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.650661747220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201567069650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.909194814468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.741466932752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.741471123799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.832276309331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.805194186000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063723062201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807755173257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002560987257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807920175323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165002066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807963736570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043561247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807971259111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007522541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807989543432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018284321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807989775323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807989882434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990108951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990154264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990155057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990155222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990155278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.807990155244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-957.807990155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.529146812543e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.757598649217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.083874636555e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231334 IEndB=      231334 NGot=   939524096 MDV=   327475073</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475073 LenY=   327404936</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621135270.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.88D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.49D+02 3.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.52D-01 9.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.34D-04 2.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.67D-08 1.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.20D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.29D-15 3.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 614 with 135 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 214.54 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">282.913 53.375 181.494 5.000 -21.121 179.220</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">499.702 126.693 312.040 1.956 -76.787 390.873</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">PT4806.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T11:39:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.78308 -18.73465 -14.01936 -13.98617 -10.00563 -9.95990 -9.93491 -9.91775 -9.90997 -9.90782 -9.90524 -9.90475 -9.90430 -9.90308 -9.90277 -9.90150 -9.89537 -9.89409 -9.89363 -9.89316 -9.89088 -9.88623 -0.98134 -0.90413 -0.85081 -0.83387 -0.76590 -0.76216 -0.70843 -0.68284 -0.67616 -0.67370 -0.65984 -0.62770 -0.61651 -0.57975 -0.56034 -0.55289 -0.53214 -0.52182 -0.50508 -0.48681 -0.48121 -0.47793 -0.45428 -0.44757 -0.42394 -0.42053 -0.41068 -0.39905 -0.39412 -0.39089 -0.38413 -0.38010 -0.37504 -0.37101 -0.36314 -0.35705 -0.35437 -0.34479 -0.34189 -0.34027 -0.33434 -0.32720 -0.31768 -0.30972 -0.30060 -0.29375 -0.29294 -0.28566 -0.28168 -0.27738 -0.26904 -0.23528 -0.22475 -0.21271 -0.20777 -0.20664 -0.18060 -0.16032</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.06014 -0.03450 -0.02670 -0.02452 0.02694 0.05046 0.06718 0.08224 0.09084 0.09739 0.09801 0.10319 0.10817 0.11366 0.11693 0.12061 0.12612 0.13297 0.14255 0.14545 0.14784 0.15319 0.15615 0.15899 0.16584 0.16713 0.17166 0.17854 0.18185 0.18345 0.18875 0.19274 0.19658 0.20560 0.20981 0.21723 0.22239 0.22523 0.23038 0.24235 0.24656 0.25364 0.25903 0.26012 0.27516 0.28297 0.28393 0.29127 0.29576 0.30444 0.30885 0.31037 0.31327 0.31549 0.32896 0.33130 0.33786 0.34299 0.34901 0.35498 0.36153 0.36165 0.36411 0.36691 0.37754 0.38154 0.38298 0.38876 0.39111 0.39319 0.39813 0.40445 0.41054 0.41786 0.42076 0.42399 0.42941 0.43305 0.43739 0.44297 0.45510 0.45890 0.46996 0.47385 0.48031 0.48755 0.49063 0.49605 0.50595 0.51559 0.52982 0.53738 0.54476 0.56218 0.57894 0.60300 0.62287 0.63141 0.63571 0.63974 0.64824 0.65820 0.66533 0.67209 0.69735 0.71770 0.72950 0.73356 0.73800 0.74230 0.77494 0.77554 0.79105 0.80651 0.82633 0.85092 0.87020 0.88730 0.90257 0.91371 0.91706 0.92517 0.93386 0.94399 0.94966 0.96345 0.96759 0.98861 0.99899 1.00566 1.01120 1.01863 1.04864 1.05886 1.06166 1.08001 1.09108 1.10237 1.10738 1.12919 1.14576 1.15109 1.15355 1.17213 1.19149 1.19756 1.20151 1.22739 1.25881 1.29049 1.29558 1.32487 1.36517 1.38899 1.39681 1.42259 1.42927 1.48971 1.53548 1.54015 1.73011 1.81988 22.28467 22.34105 22.49498 22.50769 22.54334 22.56949 22.57597 22.57920 22.59085 22.62278 22.64662 22.66811 22.68066 22.68163 22.70452 22.72067 22.78425 22.79888 31.48269 31.53948 41.55199 41.59343</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.304529 -0.279842 -0.108851 -0.687040 -0.335444 -0.441439 -0.491833 -0.249863 0.447356 -0.629046 -0.349888 -0.451608 -0.215274 -0.223768 0.203035 -0.255645 0.246072 -0.354311 -0.329100 0.499445 -0.407142 -0.400404 0.182025 0.250863 0.218107 0.196625 0.189932 0.220946 0.250248 0.215574 0.225999 0.187872 0.225828 0.259834 0.229307 0.235755 0.220054 0.224592 0.266460 0.262601 0.219779 0.217713 0.309451 0.309553</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N 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="22">-0.304529 -0.279842 -0.108851 -0.068035 0.097444 -0.026707 -0.080955 0.215959 0.447356 0.010653 -0.090054 -0.222301 0.020482 -0.003714 0.203035 -0.031053 0.246072 -0.087851 -0.066499 0.499445 -0.187363 -0.182691</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">8.56357737e-01 6.21878694e-01 -1.32997623e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82913438e+02 5.33746425e+01 1.81493676e+02 4.99987491e+00 -2.11214040e+01 1.79220008e+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">-8.0814 -6.9870 -0.0007 -0.0005 0.0001 7.4569 8.7323 16.8218 21.0999</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">6.9870 15.7188 21.0734 37.7195 59.2142 62.2608 78.8428 96.3105 108.5170 129.0687 176.9225 183.4427 212.2553 230.2860 264.2929 292.5729 300.7985 312.2669 324.3621 338.0124 363.8055 380.1524 400.7647 405.2873 408.2418 413.9904 418.9924 467.0780 487.4504 506.1512 544.5193 604.8636 608.0287 616.8805 634.1910 676.4507 705.0568 727.6565 753.8639 757.3930 783.5399 812.5866 821.9349 822.5133 829.5839 842.1861 861.3494 878.0742 909.5945 919.7875 969.8478 975.1936 982.8649 983.2397 989.4574 995.6121 998.1463 1009.2321 1016.3940 1021.9975 1031.9450 1054.4127 1071.0845 1081.4929 1103.7892 1113.6946 1129.1852 1136.1117 1169.9482 1178.2074 1180.0304 1190.3861 1202.7196 1212.9350 1252.2080 1254.3364 1263.0281 1291.2900 1306.8786 1315.8928 1323.4721 1351.4468 1355.3171 1363.4060 1376.2528 1388.2033 1391.4680 1429.1776 1440.4228 1446.2821 1453.1919 1465.6134 1469.4166 1471.1024 1475.8176 1481.1811 1484.2790 1516.8388 1570.2919 1594.1260 1607.7904 1614.9571 1631.2400 1645.0715 2836.1442 2843.8679 2858.8848 2986.9609 2991.6055 3010.8081 3026.9587 3038.1081 3054.4355 3083.1651 3087.4199 3109.0177 3121.8624 3125.0388 3125.3614 3137.5982 3149.3039 3156.2043 3163.5175 3174.0125 3561.3111 3701.3327</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">5.1249 4.4329 4.7329 4.7752 5.2134 4.1590 3.4824 6.3597 3.5667 4.0874 2.6302 2.8351 1.6283 2.8030 3.8235 4.5950 2.6148 3.3868 3.0696 2.7260 3.4862 2.2360 1.2503 1.0557 2.8423 2.6919 2.3624 3.3085 3.5410 2.8162 2.9973 5.7746 5.2154 6.3426 6.8841 3.9646 2.3243 1.8258 4.3542 1.7701 5.3707 3.4015 2.9746 1.4193 4.0717 1.8461 1.2472 2.3280 2.3382 1.4805 1.3739 2.0049 1.3741 1.3502 5.0612 1.8913 2.7680 1.4060 1.4796 2.2938 2.1084 2.9846 2.0801 1.5643 2.1480 1.4595 1.2155 2.1797 1.0579 1.1464 1.1146 1.5212 1.1888 2.3956 2.4183 1.4648 1.7359 1.2617 1.3200 1.3519 2.9141 1.3839 1.5781 1.5830 1.5132 3.8286 4.8466 1.2136 1.9831 4.2175 1.0830 1.1272 1.0842 1.0766 1.0848 1.5041 1.3383 3.1951 7.4041 6.1376 9.5573 6.3371 3.1284 1.4595 1.0708 1.0677 1.0617 1.0857 1.0611 1.0615 1.0721 1.0921 1.0948 1.1000 1.1035 1.0869 1.0892 1.0895 1.0870 1.0912 1.0953 1.0953 1.1007 1.0948 1.0450 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0001 0.0006 0.0012 0.0040 0.0108 0.0095 0.0128 0.0348 0.0247 0.0401 0.0485 0.0562 0.0432 0.0876 0.1574 0.2317 0.1394 0.1946 0.1903 0.1835 0.2719 0.1904 0.1183 0.1022 0.2791 0.2718 0.2443 0.4253 0.4957 0.4251 0.5236 1.2448 1.1360 1.4221 1.6313 1.0689 0.6807 0.5696 1.4579 0.5983 1.9427 1.3233 1.1840 0.5657 1.6510 0.7715 0.5452 1.0575 1.1398 0.7379 0.7614 1.1234 0.7821 0.7691 2.9194 1.1045 1.6248 0.8437 0.9006 1.4116 1.3229 1.9550 1.4060 1.0780 1.5419 1.0666 0.9131 1.6577 0.8531 0.9377 0.9144 1.2700 1.0132 2.0765 2.2341 1.3579 1.6315 1.2395 1.3283 1.3793 3.0073 1.4892 1.7080 1.7337 1.6887 4.3470 5.5288 1.4605 2.4243 5.1977 1.3475 1.4266 1.3793 1.3728 1.3920 1.9442 1.7371 4.3312 10.7569 9.1895 14.5561 9.7378 4.9046 2.3272 5.0749 5.0875 5.1127 5.7069 5.5950 5.6693 5.7873 5.9392 6.0178 6.1609 6.1973 6.1899 6.2541 6.2687 6.2560 6.3290 6.4004 6.4287 6.4902 6.4981 7.8086 8.9111</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">1.6630 0.1808 0.1642 0.6821 2.3867 0.8640 1.1469 0.6944 0.5525 1.6339 1.1947 2.7587 2.1311 0.4028 6.8280 12.1599 5.2680 2.8254 4.1311 3.1083 7.8200 4.2021 301.9025 4.4367 0.1112 0.0222 6.3079 5.6421 6.6266 3.4619 1.0390 12.0602 1.8568 0.3418 1.7699 38.7278 26.4003 55.2186 11.6149 49.3554 3.9221 5.8052 1.9433 0.9738 3.0375 68.3775 1.3199 6.0757 27.8408 10.2104 0.0520 13.4614 1.6599 0.4631 1.1930 7.6344 25.8624 3.4831 11.0049 19.6933 19.9403 182.5972 114.3649 12.9297 52.6201 7.0094 13.3812 5.1657 2.7149 157.7247 1.7296 7.0939 10.9780 5.5741 245.1055 15.8262 62.9541 5.7564 2.2394 6.8799 103.2634 20.7426 4.9622 4.1532 7.3092 4.3432 11.1044 5.4700 11.3436 5.5714 7.7012 16.9211 6.0754 9.3657 25.9424 14.0875 7.5563 71.0015 32.9599 0.5404 286.9524 14.4870 83.6533 323.5992 40.4815 50.6958 284.2789 26.3741 25.6161 54.3255 37.3651 9.4138 46.9702 42.0515 16.1360 8.9723 15.4951 22.6070 4.4328 21.6731 28.5683 8.7977 16.8081 3.6203 105.2017 22.2555</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="16632">0.04 -0.02 -0.02 -0.06 0.23 0.01 -0.01 -0.02 -0.02 0.09 -0.15 -0.06 0.02 0.01 -0.02 0.03 0.01 -0.03 -0.03 -0.02 0.00 0.03 0.01 -0.02 -0.05 0.00 0.04 -0.01 -0.04 -0.06 -0.06 -0.01 0.05 -0.05 0.02 0.08 -0.07 0.01 0.09 -0.07 0.04 0.12 -0.01 0.09 -0.01 -0.08 0.03 0.13 0.02 0.03 -0.02 -0.03 0.15 -0.01 0.10 -0.16 -0.06 0.07 -0.09 -0.05 -0.01 0.10 -0.02 0.12 -0.22 -0.07 0.04 0.01 -0.03 0.02 0.02 0.01 0.05 0.02 -0.03 0.04 0.00 -0.04 -0.02 -0.02 -0.01 -0.06 -0.04 -0.01 0.03 0.02 -0.03 0.01 0.01 -0.02 -0.03 -0.06 -0.06 0.01 -0.04 -0.07 0.00 -0.04 -0.07 -0.05 -0.03 0.02 -0.05 0.03 0.07 -0.08 0.00 0.09 -0.08 0.06 0.15 -0.09 0.05 0.16 -0.09 0.30 0.02 0.14 -0.26 -0.07 -0.05 0.19 -0.01 0.18 -0.37 -0.09 0.15 -0.28 -0.08 0.06 -0.06 -0.05 -0.01 0.00 0.05 0.01 0.06 0.04 -0.03 0.01 -0.07 -0.07 0.08 -0.09 0.02 -0.04 -0.02 -0.01 -0.04 0.06 0.03 0.02 -0.10 -0.01 0.01 0.08 0.05 -0.04 -0.01 -0.07 0.07 -0.13 -0.05 -0.04 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                             dictRef="cc:molmass">298.16813</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">955719.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="126">10.05 22.62 30.32 54.27 85.20 89.58 113.44 138.57 156.13 185.70 254.55 263.93 305.39 331.33 380.26 420.95 432.78 449.28 466.68 486.32 523.43 546.95 576.61 583.12 587.37 595.64 602.84 672.02 701.33 728.24 783.44 870.26 874.82 887.55 912.46 973.26 1014.42 1046.93 1084.64 1089.72 1127.34 1169.13 1182.58 1183.41 1193.58 1211.72 1239.29 1263.35 1308.70 1323.37 1395.39 1403.08 1414.12 1414.66 1423.61 1432.46 1436.11 1452.06 1462.36 1470.42 1484.74 1517.06 1541.05 1556.03 1588.10 1602.36 1624.64 1634.61 1683.29 1695.18 1697.80 1712.70 1730.44 1745.14 1801.65 1804.71 1817.21 1857.88 1880.30 1893.27 1904.18 1944.43 1950.00 1961.63 1980.12 1997.31 2002.01 2056.27 2072.44 2080.87 2090.82 2108.69 2114.16 2116.59 2123.37 2131.09 2135.54 2182.39 2259.30 2293.59 2313.25 2323.56 2346.99 2366.89 4080.57 4091.69 4113.29 4297.57 4304.25 4331.88 4355.11 4371.15 4394.65 4435.98 4442.10 4473.18 4491.66 4496.23 4496.69 4514.30 4531.14 4541.07 4551.59 4566.69 5123.93 5325.39</array>
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               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.309741</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-957.422511</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-957.421567</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-957.498249</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">161.390</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.975</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.664</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">83.751</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.723</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.483</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.919</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.960</scalar>
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                             dictRef="g:irspectrum">000050826</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3202</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9025 -1.5782 0.4394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.0234 -15.6162 -13.4072 13.9025 -1.5782 0.4394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">175.2030 -18.1581 -24.8458 -16.2364 41.6897 -22.5634 26.7745 8.0336 -25.2244 -2.0869</array>
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               <property dictRef="cc:occupiedorbs">
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               </property>
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