<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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="3.9066" y3="1.7539" z3="1.1956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.5976"
                        y3="0.9639"
                        z3="-0.8644"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1462"
                        y3="-1.2814"
                        z3="0.5922"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8021"
                        y3="-0.3638"
                        z3="0.0788"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.2442"
                        y3="1.5417"
                        z3="-0.1126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4451"
                        y3="-0.5170"
                        z3="-0.6252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3022"
                        y3="-2.1084"
                        z3="0.9589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6504"
                        y3="0.4022"
                        z3="-0.4142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5369"
                        y3="-1.2428"
                        z3="1.2218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0395"
                        y3="-2.1148"
                        z3="0.3963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.0784"
                        y3="0.1831"
                        z3="-0.0948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2551"
                        y3="-1.2913"
                        z3="0.0630"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5204"
                        y3="-0.1395"
                        z3="0.7901"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0925"
                        y3="-1.6956"
                        z3="-0.9673"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.1645"
                        y3="-0.6898"
                        z3="-0.2474"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6462"
                        y3="0.6238"
                        z3="0.4806"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2181"
                        y3="-0.9323"
                        z3="-1.2768"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4949"
                        y3="0.2274"
                        z3="-0.5528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.4390"
                        y3="-0.1616"
                        z3="-0.4210"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4978"
                        y3="2.0184"
                        z3="-0.2835"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.6173"
                        y3="1.2173"
                        z3="-0.4406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.3441"
                        y3="2.9715"
                        z3="0.7108"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.8094"
                        y3="0.6351"
                        z3="-0.1877"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6504"
                        y3="-1.1965"
                        z3="-1.4642"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3847"
                        y3="0.1276"
                        z3="-0.9326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0825"
                        y3="-2.6765"
                        z3="1.8710"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5271"
                        y3="-2.8358"
                        z3="0.1671"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4014"
                        y3="1.1954"
                        z3="0.3025"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8897"
                        y3="0.8804"
                        z3="-1.3724"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3842"
                        y3="-1.9073"
                        z3="1.4256"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3843"
                        y3="-0.6299"
                        z3="2.1195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8581"
                        y3="-2.8615"
                        z3="-0.3888"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2645"
                        y3="-2.6689"
                        z3="1.3170"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.8759"
                        y3="0.1735"
                        z3="1.6074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8882"
                        y3="-2.5970"
                        z3="-1.5380"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.0301"
                        y3="-1.7675"
                        z3="-0.2472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.8747"
                        y3="-1.2468"
                        z3="-2.0835"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.2913"
                        y3="-0.8230"
                        z3="-0.5441"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5831"
                        y3="3.1000"
                        z3="-0.2916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.6014"
                        y3="1.6511"
                        z3="-0.5754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.2512"
                        y3="2.9106"
                        z3="0.6981"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7197"
                        y3="3.1970"
                        z3="-0.2923"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6418"
                        y3="3.7789"
                        z3="1.3854"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.5921"
                        y3="1.3135"
                        z3="-0.5377"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.1089"
                        y3="-0.3927"
                        z3="-0.4157"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.6939"
                        y3="0.7621"
                        z3="0.8933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/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-26263.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=000115953.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 22 18 23 6 7 10 8 9 11 11 20 8 24 25 9 26 27 28 29 30 31 12 32 33 15 13 14 16 34 17 35 19 36 18 18 37 21 38 21 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3624 1.4262 1.3622 1.4264 1.4682 1.4679 1.4625 1.4684 1.4661 1.3993 1.3688 1.352 1.5304 1.099 1.0948 1.5306 1.0968 1.0985 1.0976 1.0973 1.0959 1.0976 1.5056 1.0986 1.0979 1.4017 1.3877 1.3879 1.3949 1.0869 1.3948 1.0863 1.3905 1.086 1.3948 1.3949 1.0866 1.3905 1.0858 1.3855 1.085 1.0839 1.0947 1.0946 1.0934 1.0933 1.0946 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">16 18 6 6 7 8 8 9 11 3 3 3 8 8 24 3 3 3 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 3 3 3 12 12 32 4 4 5 10 10 13 12 12 16 12 12 17 11 11 19 1 1 13 14 14 18 2 2 16 15 15 21 5 5 21 19 19 20 1 1 1 41 41 42 2 2 2 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">22 23 7 10 10 9 11 11 20 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 5 15 15 13 14 14 16 34 34 17 35 35 19 36 36 13 18 18 18 37 37 16 17 17 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">117.0259 117.0385 109.8847 110.5281 110.542 115.6348 118.023 119.7372 117.6398 111.021 110.4342 112.6468 109.2378 106.3801 106.9344 111.0731 109.9875 110.7468 108.1597 109.459 107.3051 110.5284 109.6134 110.4546 110.2058 108.2464 107.7412 110.5525 111.6334 109.1465 108.2225 110.1269 107.0958 111.8728 110.4377 109.964 110.2963 107.231 106.865 120.0003 118.478 121.5217 119.4941 119.4816 121.0243 119.4864 121.3093 119.1981 119.4874 121.2165 119.2961 119.1586 121.469 119.3666 119.4527 120.5495 119.9978 119.9971 119.6024 120.4005 120.5581 119.4348 120.007 119.7343 120.1472 120.1182 124.0311 115.171 120.7979 117.9144 121.0013 121.0843 110.5008 110.6134 108.2588 110.0851 108.6664 108.6532 108.258 110.4935 110.6193 108.6678 108.6455 110.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">22 22 16 16 16 23 23 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 20 20 11 11 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 4 4 5 5 10 10 14 14 10 10 13 13 12 12 34 34 12 12 35 35 11 11 36 36 1 1 13 13 14 14 37 37 15 15 38 38 5 5 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">16 16 22 22 22 18 18 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">13 18 41 42 43 16 17 44 45 46 8 24 25 8 24 25 9 26 27 9 26 27 12 32 33 12 32 33 6 28 29 6 28 29 7 30 31 7 30 31 5 15 5 15 4 15 21 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 13 14 13 14 13 14 19 36 19 36 16 34 16 34 17 35 17 35 1 18 1 18 18 37 18 37 21 38 21 38 2 17 2 17 2 16 2 16 20 40 20 40 19 40 19 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-90.0626 89.9865 61.1821 -60.9825 -179.925 89.9887 -89.9841 -179.5787 61.5316 -60.6426 60.0462 -61.2767 179.2347 -177.6862 60.9909 -58.4977 -60.017 -179.7239 61.8351 177.7237 58.0167 -60.4243 59.997 -63.2664 179.0383 -178.1216 58.615 -59.0803 49.6383 -72.0275 169.4068 -158.8826 79.4516 -39.1141 -49.5922 -170.1208 71.6851 159.4481 38.9195 -79.2746 -30.0033 149.9999 120.2763 -59.7205 179.9922 -0.011 0.0033 -179.9791 -53.8167 67.4989 -174.9056 68.2057 -170.4787 -52.8831 -176.6986 -55.383 62.2126 53.7767 176.3207 -66.9181 174.5675 -62.8885 53.8727 -68.8231 53.721 170.4822 44.9572 -135.0041 168.3006 -11.6608 -75.6872 104.3514 -179.9916 -0.8805 0.0116 179.1227 -179.9588 0.9539 0.002 -179.0853 179.9537 -0.0832 -0.0071 179.956 -179.9473 0.0039 -0.8406 179.1106 0.0063 -179.964 -179.9575 0.0721 -0.0041 179.7925 -179.1342 0.6624 -0.0265 179.946 -179.9772 -0.0046 179.9724 -0.0005 -0.0575 179.9696 -0.0032 179.9482 -179.7999 0.1515 0.0038 -179.9475 179.9853 0.034</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17020 NPrTT= 86457 LenC2= 13897 LenP2D= 43223.</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= 276 RedAO= T EigKep= 4.27D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 15 out of a maximum of 254</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="132">0.00075 0.00396 0.00605 0.00696 0.00834 0.00987 0.01131 0.01273 0.01347 0.01627 0.01790 0.01966 0.02133 0.02148 0.02158 0.02168 0.02183 0.02188 0.02201 0.02211 0.02217 0.02223 0.02230 0.02246 0.02272 0.02322 0.02439 0.02853 0.02939 0.03602 0.04273 0.04611 0.04783 0.04880 0.05494 0.05782 0.06160 0.06213 0.06590 0.08001 0.08935 0.08985 0.09008 0.09089 0.09180 0.09961 0.10156 0.10195 0.10246 0.10746 0.10801 0.12658 0.13426 0.14849 0.15383 0.15785 0.15995 0.15999 0.16000 0.16001 0.16002 0.16023 0.16025 0.16069 0.16099 0.16231 0.16326 0.16764 0.17986 0.21462 0.21994 0.22109 0.22486 0.22582 0.23427 0.23624 0.24590 0.24674 0.24963 0.25072 0.25207 0.26165 0.28037 0.29245 0.30635 0.32368 0.33192 0.33499 0.33808 0.33848 0.33913 0.33962 0.33977 0.33978 0.34053 0.34075 0.34217 0.34280 0.34288 0.34296 0.34315 0.34425 0.34500 0.34799 0.35083 0.35188 0.35234 0.35239 0.35320 0.35444 0.35569 0.35716 0.35962 0.37125 0.38132 0.40752 0.41659 0.42524 0.43544 0.44744 0.45168 0.46809 0.46992 0.47156 0.47718 0.47992 0.49087 0.50057 0.50769 0.51798 0.52690 0.53910</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.51643388D-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">0.00147360 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000171 0.00000166</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</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">0.000073 0.000013 0.006181 0.001474</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.884330e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 22 18 23 6 7 10 8 9 11 11 20 8 24 25 9 26 27 28 29 30 31 12 32 33 15 13 14 16 34 17 35 19 36 18 18 37 21 38 21 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4168 1.4817 1.4165 1.482 1.4858 1.48 1.4805 1.4785 1.4708 1.3948 1.3781 1.3593 1.5368 1.1194 1.1045 1.5441 1.1065 1.1206 1.111 1.1003 1.1008 1.1114 1.5264 1.12 1.1094 1.4356 1.4157 1.4161 1.4088 1.0945 1.4127 1.0966 1.4055 1.0927 1.4263 1.4104 1.0948 1.4177 1.0959 1.411 1.0971 1.0933 1.1067 1.105 1.1007 1.1008 1.1067 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">16 18 6 6 7 8 8 9 11 3 3 3 8 8 24 3 3 3 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 3 3 3 12 12 32 4 4 5 10 10 13 12 12 16 12 12 17 11 11 19 1 1 13 14 14 18 2 2 16 15 15 21 5 5 21 19 19 20 1 1 1 41 41 42 2 2 2 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">22 23 7 10 10 9 11 11 20 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 5 15 15 13 14 14 16 34 34 17 35 35 19 36 36 13 18 18 18 37 37 16 17 17 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">114.5062 114.4123 110.5242 113.0403 112.8636 113.7371 121.2645 124.4338 118.8834 110.4464 111.0581 108.6551 109.3186 109.3008 108.0088 110.5515 108.8376 111.8581 108.9256 108.5765 108.0177 110.7137 109.3766 107.6455 108.8023 111.3413 108.9251 110.5065 110.675 110.0187 108.6303 108.6663 108.2818 113.2278 112.1019 106.9712 109.0291 108.8751 106.3438 116.1749 123.0631 120.7614 120.4747 120.5942 118.8979 120.8693 119.6958 119.4224 120.5706 119.8007 119.6251 118.942 121.6927 119.3604 118.2613 121.7876 119.9014 120.3921 121.4711 118.1365 122.1925 118.467 119.2847 120.261 119.3834 120.3539 124.028 115.2411 120.7309 117.1127 121.9203 120.9647 110.0081 111.0292 105.4511 109.8105 109.851 110.6126 105.4477 110.0209 110.9774 109.9022 110.6173 109.7986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">22 22 16 16 16 23 23 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 20 20 11 11 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 4 4 5 5 10 10 14 14 10 10 13 13 12 12 34 34 12 12 35 35 11 11 36 36 1 1 13 13 14 14 37 37 15 15 38 38 5 5 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">16 16 22 22 22 18 18 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">13 18 41 42 43 16 17 44 45 46 8 24 25 8 24 25 9 26 27 9 26 27 12 32 33 12 32 33 6 28 29 6 28 29 7 30 31 7 30 31 5 15 5 15 4 15 21 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 13 14 13 14 13 14 19 36 19 36 16 34 16 34 17 35 17 35 1 18 1 18 18 37 18 37 21 38 21 38 2 17 2 17 2 16 2 16 20 40 20 40 19 40 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-117.7389 64.8294 64.2634 -57.4995 -177.3391 64.8678 -117.8675 -177.6518 63.8857 -57.8364 58.6825 -62.7757 178.562 -173.724 64.8179 -53.8444 -58.7439 -178.3406 62.3854 173.5655 53.9688 -65.3052 71.081 -52.7837 -168.9821 -162.5616 73.5736 -42.6248 53.4072 -66.4775 175.3159 -134.8438 105.2715 -12.9351 -53.2948 -173.6721 66.702 135.2586 14.8812 -104.7446 8.5374 -171.7419 179.3724 -0.9069 178.7341 -0.9934 0.0723 -179.9826 -55.0276 65.2007 -174.7421 67.4554 -172.3164 -52.2592 -174.5175 -54.2893 65.7679 55.2788 176.8721 -65.5272 174.8224 -63.5842 54.0165 -67.7779 53.8155 171.4161 36.6402 -145.478 162.1704 -19.9479 -82.2033 95.6785 -178.5286 2.2832 1.1796 -178.0086 177.098 -4.1939 -0.8193 177.8888 -175.7119 3.5955 2.2029 -178.4898 -179.3183 -1.8366 1.9701 179.4518 -0.9164 178.8741 179.775 -0.4345 -0.4423 -179.9674 178.7652 -0.7599 -2.2525 -179.4956 -179.6428 3.1141 -179.0971 -1.751 1.1055 178.4517 -0.4228 -179.867 179.0976 -0.3465 0.6387 -179.9115 -179.3036</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.9066" y3="1.7539" z3="1.1956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.5976"
                                 y3="0.9639"
                                 z3="-0.8644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.1462"
                                 y3="-1.2814"
                                 z3="0.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.8021"
                                 y3="-0.3638"
                                 z3="0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.2442"
                                 y3="1.5417"
                                 z3="-0.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4451"
                                 y3="-0.5170"
                                 z3="-0.6252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3022"
                                 y3="-2.1084"
                                 z3="0.9589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6504"
                                 y3="0.4022"
                                 z3="-0.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5369"
                                 y3="-1.2428"
                                 z3="1.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0395"
                                 y3="-2.1148"
                                 z3="0.3963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.0784"
                                 y3="0.1831"
                                 z3="-0.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2551"
                                 y3="-1.2913"
                                 z3="0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5204"
                                 y3="-0.1395"
                                 z3="0.7901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0925"
                                 y3="-1.6956"
                                 z3="-0.9673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.1645"
                                 y3="-0.6898"
                                 z3="-0.2474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6462"
                                 y3="0.6238"
                                 z3="0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2181"
                                 y3="-0.9323"
                                 z3="-1.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.4949"
                                 y3="0.2274"
                                 z3="-0.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.4390"
                                 y3="-0.1616"
                                 z3="-0.4210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.4978"
                                 y3="2.0184"
                                 z3="-0.2835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.6173"
                                 y3="1.2173"
                                 z3="-0.4406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.3441"
                                 y3="2.9715"
                                 z3="0.7108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.8094"
                                 y3="0.6351"
                                 z3="-0.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6504"
                                 y3="-1.1965"
                                 z3="-1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3847"
                                 y3="0.1276"
                                 z3="-0.9326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.0825"
                                 y3="-2.6765"
                                 z3="1.8710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5271"
                                 y3="-2.8358"
                                 z3="0.1671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4014"
                                 y3="1.1954"
                                 z3="0.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8897"
                                 y3="0.8804"
                                 z3="-1.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3842"
                                 y3="-1.9073"
                                 z3="1.4256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3843"
                                 y3="-0.6299"
                                 z3="2.1195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8581"
                                 y3="-2.8615"
                                 z3="-0.3888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2645"
                                 y3="-2.6689"
                                 z3="1.3170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.8759"
                                 y3="0.1735"
                                 z3="1.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.8882"
                                 y3="-2.5970"
                                 z3="-1.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.0301"
                                 y3="-1.7675"
                                 z3="-0.2472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.8747"
                                 y3="-1.2468"
                                 z3="-2.0835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.2913"
                                 y3="-0.8230"
                                 z3="-0.5441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.5831"
                                 y3="3.1000"
                                 z3="-0.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.6014"
                                 y3="1.6511"
                                 z3="-0.5754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.2512"
                                 y3="2.9106"
                                 z3="0.6981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7197"
                                 y3="3.1970"
                                 z3="-0.2923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6418"
                                 y3="3.7789"
                                 z3="1.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.5921"
                                 y3="1.3135"
                                 z3="-0.5377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.1089"
                                 y3="-0.3927"
                                 z3="-0.4157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.6939"
                                 y3="0.7621"
                                 z3="0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.779781 0.000000 5.099248 6.336742 0.000000 7.123100 8.556131 2.856462 0.000000 8.257842 9.887370 5.025957 2.397335 0.000000 5.235417 6.226115 1.468234 2.464657 4.351341 0.000000 6.488835 7.769858 1.467901 2.463312 4.809023 2.403445 0.000000 5.941279 7.283659 2.471835 1.468407 2.849074 1.530424 2.882665 0.000000 7.106306 8.682848 2.472515 1.466090 3.528305 2.883370 1.530642 2.483627 0.000000 4.881187 5.643052 1.462469 4.233757 6.445654 2.408415 2.408344 3.771970 3.772595 0.000000 8.239707 9.737911 4.251932 1.399349 1.368795 3.737958 3.750806 2.458700 2.478477 5.631556 0.000000 3.644651 4.137427 2.458941 5.141573 7.092082 2.892100 3.758281 4.283526 4.930358 1.505631 6.504766 0.000000 2.381374 3.663881 2.907551 5.374501 7.028593 3.307532 4.303177 4.374854 5.194220 2.499991 6.665679 1.387697 0.000000 4.152101 3.655004 3.618395 6.133052 8.064601 3.744428 4.816019 5.215533 6.057007 2.499989 7.464086 1.387882 2.416030 0.000000 9.504671 10.905880 5.122329 2.406993 2.417585 4.737650 4.287767 3.683637 3.060823 6.398015 1.401733 7.450410 7.774119 8.349128 0.000000 1.362409 2.394296 4.245532 6.535853 7.965729 4.388958 5.672773 5.376220 6.501100 3.781788 7.758527 2.403572 1.394935 2.789734 8.937783 0.000000 3.664078 2.380897 4.760478 7.172451 8.893062 4.726784 6.070855 6.079824 7.208983 3.781675 8.454180 2.403604 2.789766 1.394773 9.442015 2.415983 0.000000 2.394411 1.362158 5.012715 7.348105 8.848335 4.996296 6.430207 6.149348 7.399791 4.280944 8.585639 2.775313 2.415915 2.415878 9.707653 1.394755 1.394883 0.000000 10.644904 12.097235 6.471465 3.676646 2.795262 6.007898 5.663998 4.821681 4.369688 7.772447 2.407832 8.780538 9.040913 9.669596 1.390497 10.155836 10.719149 10.941611 0.000000 9.523678 11.160525 6.347846 3.615652 1.352022 5.663461 6.014740 4.175125 4.654920 7.764133 2.327795 8.436921 8.372615 9.383743 2.728871 9.281244 10.202548 10.155504 2.378479 0.000000 10.663844 12.224876 7.013224 4.162380 2.417524 6.413885 6.424108 5.033406 5.046318 8.392251 2.763179 9.233968 9.319501 10.150991 2.405199 10.321835 11.078172 11.156768 1.390518 1.385540 0.000000 1.426179 3.404405 5.503037 7.021355 7.765604 5.320955 6.888762 5.728172 7.253110 5.592901 7.969797 4.447137 3.219176 4.965999 9.312333 2.378224 4.466999 3.232818 10.334715 8.948532 10.180001 0.000000 3.404626 1.426356 7.256830 9.666941 11.090971 7.358431 8.639418 8.466036 9.636728 6.418314 10.897574 4.951315 4.466724 4.455927 12.047124 3.233046 3.218341 2.378325 13.274384 12.385066 13.441696 4.274853 0.000000 6.045299 6.638117 2.119011 2.775617 4.715926 1.098995 2.669797 2.158319 3.282624 2.675911 3.940779 3.283787 4.031512 3.808584 4.702600 5.055345 4.879264 5.415926 5.972200 5.935227 6.517521 6.169188 7.786708 0.000000 4.424688 5.279998 2.142930 3.379364 4.909052 1.094793 3.379808 2.117965 3.880101 2.687582 4.541393 2.550077 2.756855 3.264574 5.650775 3.588974 3.992094 4.128917 6.848960 6.212911 7.103345 4.421151 6.487619 1.762745 0.000000 6.706395 8.084470 2.111467 3.393757 5.632426 3.361656 1.096783 3.875957 2.142950 2.644453 4.584441 4.040695 4.537136 5.142834 5.009722 5.931762 6.406812 6.739053 6.345871 6.795501 7.151167 7.269165 8.802672 3.674326 4.227981 0.000000 7.186672 8.140213 2.122205 2.782841 5.159784 2.678674 1.098471 3.292075 2.160957 2.675782 3.961247 4.086729 4.903103 4.891587 4.243560 6.231384 6.222177 6.794552 5.623519 6.287508 6.535063 7.599272 9.037160 2.473266 3.694057 1.768141 0.000000 5.411508 7.099384 2.791772 2.107868 2.893742 2.169666 3.369836 1.097646 2.842410 4.113905 2.889451 4.428434 4.171358 5.492305 4.244678 5.082983 6.212896 6.036134 5.267097 4.219149 5.268614 5.083405 8.244481 3.066988 2.419881 4.189690 4.035431 0.000000 6.399587 7.504978 3.401885 2.118133 2.751015 2.144272 3.835758 1.097309 3.414194 4.547498 2.628478 4.894489 5.016531 5.623362 3.802035 5.843427 6.371832 6.470029 4.763093 3.936894 4.830316 6.008751 8.782826 2.420290 2.435781 4.880856 4.038772 1.772837 0.000000 8.161682 9.703640 3.401610 2.129578 3.873146 3.844089 2.143123 3.424137 1.095907 4.546607 2.676435 5.834196 6.196231 6.907853 2.729598 7.531668 8.127026 8.399478 3.973563 4.774877 4.868138 8.341681 10.629018 4.041020 4.889431 2.467361 2.427912 3.849623 4.222985 0.000000 6.790546 8.669174 2.786788 2.099958 3.627305 3.362532 2.168846 2.832574 1.097633 4.110566 2.904147 5.117683 5.105279 6.376472 3.651755 6.373750 7.430881 7.429640 4.807706 4.741496 5.280582 6.911518 9.562819 4.021237 4.190046 2.438239 3.068005 2.756683 3.836535 1.764383 0.000000 5.753746 6.109234 2.113692 4.455807 6.745215 2.692749 2.655250 4.116425 4.091485 1.098567 5.807328 2.149712 3.400343 2.585832 6.403748 4.547161 3.974916 4.774360 7.780628 8.013862 8.515920 6.435309 6.905405 2.490840 3.074824 2.984435 2.449258 4.694856 4.745491 4.711651 4.667415 0.000000 5.153309 6.060652 2.107265 4.835686 7.079455 3.365345 2.651480 4.574424 4.061215 1.097880 6.218815 2.109878 2.872764 3.083330 6.906245 4.148968 4.297363 4.724425 8.285597 8.382188 8.961835 6.042047 6.627704 3.683731 3.695289 2.411510 3.023765 4.803025 5.457049 4.711925 4.256204 1.764089 0.000000 2.605952 4.537133 2.690029 4.950656 6.502768 3.293681 3.965847 4.071113 4.650527 2.720780 6.192840 2.162083 1.086889 3.406278 7.331630 2.146255 3.876507 3.395369 8.565294 7.832663 8.798765 3.284556 5.270188 4.206402 2.945740 4.116323 4.765581 3.672566 4.853726 5.659632 4.365433 3.772527 2.921880 0.000000 5.238324 4.524886 3.933972 6.323032 8.368496 4.033670 4.902315 5.554909 6.235548 2.718773 7.638409 2.160757 3.405089 1.086259 8.375502 3.875934 2.146645 3.395488 9.704407 9.654050 10.300859 6.022719 5.257907 3.806381 3.749329 5.233933 4.739121 6.014184 5.911689 6.971486 6.711635 2.347749 3.285209 4.312072 0.000000 9.713215 10.990427 4.979294 2.653419 3.403904 4.767479 3.932954 4.019684 2.940972 6.113489 2.175730 7.307334 7.793358 8.154774 1.086048 9.029185 9.342743 9.736459 2.143390 3.814853 3.386095 9.669701 12.080968 4.581365 5.777650 4.571280 3.685637 4.716822 4.259056 2.350913 3.727688 5.990642 6.548376 7.409444 8.065588 0.000000 4.549056 2.626021 5.689464 8.024244 9.737275 5.564128 6.939211 6.934169 8.115223 4.648827 9.282109 3.386997 3.876392 2.150247 10.220912 3.403376 1.086646 2.158832 11.486574 11.022263 11.867475 5.286294 3.298283 5.559927 4.834630 7.291800 6.969445 7.144702 7.126552 8.997748 8.410639 4.648907 5.159391 4.963144 2.463086 10.087031 0.000000 11.621529 13.016119 7.249397 4.555413 3.881084 6.853515 6.307185 5.773884 5.089102 8.482649 3.396592 9.577141 9.925559 10.428990 2.151523 11.080259 11.533217 11.832917 1.085826 3.370179 2.151235 11.361546 14.180367 6.714733 7.744388 6.915010 6.146802 6.283438 5.724066 4.507866 5.586654 8.401924 8.948338 9.468871 10.380613 2.468452 12.270327 0.000000 9.699389 11.397328 7.038299 4.457473 2.062279 6.292299 6.856915 4.770669 5.516305 8.457315 3.288033 8.991476 8.793813 9.935813 3.813104 9.586858 10.643946 10.482659 3.374514 1.084989 2.153214 8.984220 12.635687 6.645783 6.697812 7.635456 7.203837 4.633257 4.442517 5.732102 5.473379 8.777129 9.097111 8.234518 10.284563 4.899014 11.466087 4.286214 0.000000 11.643929 13.220037 8.095854 5.246054 3.390714 7.477685 7.494520 6.082774 6.103585 9.475830 3.846756 10.306108 10.369266 11.212202 3.394978 11.343676 12.118849 12.179816 2.158910 2.155284 1.083885 11.099628 14.451772 7.564072 8.137963 8.198113 7.588195 6.278405 5.818308 5.869496 6.299490 9.589657 10.042299 9.837029 11.358022 4.290236 12.896715 2.493654 2.500678 0.000000 2.079858 4.174858 4.830280 6.053187 6.687402 4.557367 6.155082 4.769881 6.360102 5.178218 6.937707 4.249627 3.063338 4.969751 8.297557 2.687524 4.747295 3.714634 9.284954 7.861715 9.100230 1.094669 5.171047 5.473856 3.726673 6.610971 6.897726 4.054614 5.055268 7.449775 6.003614 6.036491 5.699775 2.908504 5.978258 8.706063 5.648365 10.321925 7.898838 10.014084 0.000000 2.081181 2.973305 5.981939 7.439818 8.136093 5.590186 7.411629 6.055059 7.819806 5.989396 8.362593 4.734567 3.707040 4.978608 9.697332 2.687775 4.274197 3.080149 10.700278 9.292550 10.525910 1.094594 4.015037 6.306660 4.577491 7.889169 8.008410 5.530448 6.164302 8.914620 7.597418 6.701007 6.559469 4.018708 5.984446 10.060184 4.928466 11.724586 9.303306 11.429666 1.794271 0.000000 2.051041 4.100119 6.370616 7.771294 8.332950 6.260992 7.699697 6.530547 7.963703 6.518127 8.644204 5.420204 4.118954 5.983902 10.009307 3.282276 5.441951 4.134919 10.973293 9.456050 10.730573 1.093437 4.731999 7.162249 5.414223 8.014175 8.482691 5.768970 6.826731 9.038759 7.502686 7.415638 6.872435 4.020771 7.054522 10.422561 6.229845 12.018034 9.400639 11.609557 1.777665 1.777457 0.000000 4.096485 2.051093 8.239628 10.546696 11.846129 8.243480 9.646646 9.288139 10.593732 7.454003 11.733479 5.969036 5.440258 5.430068 12.916204 4.133128 4.119923 3.282147 14.108909 13.111330 14.210057 4.727919 1.093319 8.665870 7.314979 9.847366 10.043567 9.033434 9.528317 11.606346 10.505526 7.924617 7.703113 6.210958 6.198329 12.996033 4.040903 15.035966 13.298047 15.197297 5.709916 4.313151 5.037994 0.000000 4.178385 2.079837 7.378491 9.923371 11.520705 7.557927 8.693662 8.795294 9.820669 6.361021 11.206704 4.959436 4.751042 4.258319 12.278149 3.718456 3.064211 2.690040 13.549872 12.835878 13.820322 5.173061 1.094558 7.870971 6.764079 8.805894 8.993825 8.686949 9.138428 10.760555 9.828751 6.720729 6.506946 5.638954 4.892117 12.217765 2.915938 14.407200 13.164392 14.852459 5.979096 4.938406 5.715504 1.777494 0.000000 2.973902 2.081371 7.145175 9.597139 11.011886 7.409943 8.495981 8.453782 9.451730 6.363631 10.833007 4.960725 4.271023 4.740486 12.001286 3.078624 3.702690 2.685649 13.230785 12.312623 13.385610 4.016953 1.094546 7.958182 6.598675 8.558754 9.003171 8.128387 8.878377 10.439212 9.265794 6.987905 6.436588 4.906069 5.628332 12.047896 4.025731 14.147950 12.553665 14.398021 4.938799 4.022468 4.319555 1.777236 1.794232 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6553849 0.0953269 0.0880346</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="276">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="276">1.13214 0.85962 0.92876 0.88694 1.30498 0.96889 1.21937 0.44414 0.11909 0.41146 1.13214 0.85962 0.92870 0.88701 0.97650 1.24964 1.26704 0.12894 0.42049 0.42182 1.15939 0.83083 0.83395 0.75148 0.91261 1.03096 1.08014 0.06808 0.19042 0.20772 1.15910 0.83112 0.80973 0.72256 0.93525 1.08992 1.07552 0.06775 0.22609 0.24331 1.15969 0.83037 0.88339 0.73913 1.07833 1.00963 0.85807 0.12800 0.04138 0.29243 1.17425 0.81411 0.72972 0.63565 0.92439 0.90193 0.83766 0.10916 0.13527 0.11262 1.17427 0.81414 0.73289 0.61248 0.83704 0.87830 0.94371 0.04170 0.13098 0.19791 1.17427 0.81417 0.73341 0.62017 0.81889 0.89218 0.94354 0.06411 0.12590 0.20759 1.17428 0.81414 0.73236 0.63728 0.92378 0.88421 0.84632 0.12546 0.13267 0.13214 1.17425 0.81407 0.73097 0.66281 0.83735 0.88413 0.95458 0.05691 0.14173 0.26747 1.17436 0.81408 0.77434 0.27961 0.88102 0.88894 0.79858 0.00201 -0.00460 0.20214 1.17432 0.81389 0.75554 0.37070 0.87848 0.87879 0.86359 -0.04980 -0.12142 -0.09896 1.17429 0.81390 0.74737 0.55429 0.88507 0.88807 0.88299 0.16114 0.15025 0.25966 1.17433 0.81402 0.74881 0.54610 0.88444 0.89437 0.86613 0.16130 0.23031 0.17429 1.17431 0.81408 0.75308 0.49416 0.92045 0.94243 0.78601 0.01011 0.20839 0.24395 1.17433 0.81382 0.76759 0.30077 0.92015 0.81859 0.84222 0.03953 0.05538 0.04954 1.17434 0.81399 0.75147 0.52561 0.89232 0.87508 0.87264 0.14501 0.08900 0.20196 1.17433 0.81386 0.76747 0.31203 0.82039 0.86977 0.89395 0.05177 0.04310 0.08605 1.17440 0.81413 0.76062 0.48507 0.93862 0.93832 0.74300 0.09048 0.00336 0.23066 1.17439 0.81415 0.77030 0.47515 0.88144 0.96703 0.75579 0.14561 0.16332 0.22085 1.17432 0.81417 0.75310 0.49096 0.93968 0.92361 0.78872 0.11987 -0.05357 0.25064 1.17431 0.81432 0.74842 0.67150 0.93152 0.77349 0.95410 0.17165 0.09469 0.19758 1.17431 0.81432 0.74852 0.67038 0.77507 0.96119 0.92248 0.09553 0.19359 0.17611 0.51875 0.28466 0.51786 0.24463 0.51887 0.26753 0.51869 0.29370 0.51651 0.25739 0.51542 0.26280 0.51893 0.26865 0.51748 0.25548 0.52105 0.28167 0.51769 0.25167 0.51254 0.19221 0.52081 0.23469 0.51860 0.23790 0.51670 0.23436 0.52057 0.24182 0.52263 0.23622 0.51846 0.24724 0.51903 0.26519 0.51727 0.24874 0.51754 0.25145 0.51772 0.25193 0.51939 0.26828 0.51718 0.24806</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7961 -2.5018 -0.2279</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6353</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.5290 -125.8806 -139.9416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7347 -1.3460 0.1914</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5881 2.2364 -11.8245 2.7347 -1.3460 0.1914</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.2684 14.4888 0.2972 -5.9756 -22.1236 -15.2653 -4.9691 -10.9395 3.2870 18.2336</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11403.8607 -1660.2271 -602.9708 -119.3975 123.0963 8.7094 16.0954 -24.8406 -3.9650 -2404.0022 -2502.0389 -383.2476 27.2597 6.6060 -40.1994</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.949998"
                                 y3="1.569618"
                                 z3="1.365846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.915535"
                                 y3="0.828851"
                                 z3="-0.673516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.236088"
                                 y3="-1.236799"
                                 z3="0.223617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.913349"
                                 y3="-0.179776"
                                 z3="0.318378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.485319"
                                 y3="1.057764"
                                 z3="-0.921725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.725194"
                                 y3="-0.324062"
                                 z3="-0.841945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.349529"
                                 y3="-2.049639"
                                 z3="0.761978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8193"
                                 y3="0.604917"
                                 z3="-0.292607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.457197"
                                 y3="-1.139471"
                                 z3="1.335384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.921223"
                                 y3="-2.056407"
                                 z3="-0.201663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.250891"
                                 y3="0.121262"
                                 z3="0.061704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.207143"
                                 y3="-1.248522"
                                 z3="-0.354939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.497742"
                                 y3="-0.185885"
                                 z3="0.534187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.149465"
                                 y3="-1.577303"
                                 z3="-1.359633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.341138"
                                 y3="-0.497358"
                                 z3="0.761406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.709778"
                                 y3="0.525898"
                                 z3="0.438314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.379624"
                                 y3="-0.887884"
                                 z3="-1.444205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.678428"
                                 y3="0.152059"
                                 z3="-0.539525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.657634"
                                 y3="-0.151781"
                                 z3="0.411072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.769821"
                                 y3="1.373533"
                                 z3="-1.234914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.898333"
                                 y3="0.800312"
                                 z3="-0.611407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.093921"
                                 y3="2.91244"
                                 z3="0.756334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.814334"
                                 y3="0.699728"
                                 z3="0.497684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.131355"
                                 y3="-0.901261"
                                 z3="-1.710773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.123069"
                                 y3="0.284398"
                                 z3="-1.20277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.961062"
                                 y3="-2.695914"
                                 z3="1.571807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.800943"
                                 y3="-2.710446"
                                 z3="-0.022437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.370895"
                                 y3="1.271696"
                                 z3="0.474674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.257491"
                                 y3="1.223073"
                                 z3="-1.090456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.291632"
                                 y3="-1.772168"
                                 z3="1.67469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.05101"
                                 y3="-0.596423"
                                 z3="2.215881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.719813"
                                 y3="-2.606801"
                                 z3="-1.156037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.074284"
                                 y3="-2.83007"
                                 z3="0.578561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.763764"
                                 y3="0.10196"
                                 z3="1.293409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.928594"
                                 y3="-2.381396"
                                 z3="-2.071875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.172248"
                                 y3="-1.217766"
                                 z3="1.565478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.126321"
                                 y3="-1.142141"
                                 z3="-2.203465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.495404"
                                 y3="-0.619245"
                                 z3="0.940905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.887399"
                                 y3="2.125008"
                                 z3="-2.02556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.910923"
                                 y3="1.090684"
                                 z3="-0.904191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.143786"
                                 y3="3.213853"
                                 z3="0.275527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.910598"
                                 y3="2.924619"
                                 z3="0.012098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.321479"
                                 y3="3.591174"
                                 z3="1.592506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.699467"
                                 y3="1.308043"
                                 z3="0.25648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.109858"
                                 y3="-0.358048"
                                 z3="0.633692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.324429"
                                 y3="1.072376"
                                 z3="1.415232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.927639 0.000000 5.167590 6.550895 0.000000 7.159826 8.941498 2.879931 0.000000 8.754973 10.406333 4.963143 2.353816 0.000000 5.506160 6.742171 1.485845 2.480965 4.006787 0.000000 6.445825 7.945282 1.479963 2.477640 4.724827 2.437207 0.000000 6.079960 7.747446 2.482935 1.478509 2.776422 1.536828 2.894737 0.000000 6.956453 8.832475 2.485724 1.470847 3.746420 2.899222 1.544062 2.469850 0.000000 4.977813 5.787099 1.480537 4.300712 6.280704 2.474201 2.466772 3.821175 3.823219 0.000000 8.429301 10.217508 4.241367 1.394821 1.378087 3.666802 3.690678 2.504415 2.535557 5.618040 0.000000 3.733706 4.262528 2.510825 5.273994 7.101355 3.112941 3.813031 4.432986 4.962373 1.526355 6.614840 0.000000 2.425385 3.764246 2.945285 5.415396 7.240821 3.507158 4.281000 4.466073 5.109076 2.554553 6.772122 1.415694 0.000000 4.239364 3.729810 3.752944 6.444107 8.088589 4.105070 4.996526 5.530755 6.236142 2.556462 7.724674 1.416149 2.438717 0.000000 9.537450 11.424996 5.186283 2.488231 2.446174 4.889551 4.282817 3.837877 3.009797 6.524975 1.435588 7.667270 7.848356 8.817904 0.000000 1.416818 2.488636 4.327015 6.661695 8.324194 4.693664 5.686364 5.577741 6.450563 3.854077 7.979839 2.456772 1.408850 2.823122 9.114304 0.000000 3.757697 2.429026 4.920180 7.536284 9.090970 5.171052 6.248208 6.479297 7.384547 3.856150 8.818840 2.456875 2.819276 1.412708 9.975493 2.447724 0.000000 2.484054 1.416487 5.163699 7.647300 9.216324 5.432981 6.548102 6.518168 7.490025 4.371277 8.949591 2.846568 2.454069 2.449694 10.124519 1.426257 1.410394 0.000000 10.788728 12.657905 6.515263 3.745537 2.821046 6.065770 5.648095 4.947447 4.412886 7.838502 2.447247 8.965148 9.156267 10.067109 1.405460 10.389573 11.216281 11.379906 0.000000 10.063661 11.711507 6.289939 3.603459 1.359317 5.337088 5.936721 4.133440 4.888261 7.589608 2.357232 8.442836 8.597331 9.395565 2.769349 9.663383 10.400434 10.542365 2.413309 0.000000 11.053853 12.814051 7.016595 4.207752 2.446471 6.278934 6.387303 5.092779 5.222687 8.335119 2.814807 9.336659 9.516891 10.352350 2.448147 10.663454 11.433979 11.595120 1.417703 1.410986 0.000000 1.481684 3.115139 6.020710 7.671729 8.936389 6.021072 7.365690 6.433593 7.724663 5.972705 8.826612 4.701963 3.492385 5.052436 10.032302 2.438090 4.400734 3.104932 11.185016 10.179720 11.276589 0.000000 3.116863 1.481965 7.316673 9.769007 11.394081 7.725752 8.618441 8.670247 9.489240 6.543250 11.088910 5.074333 4.406655 4.697421 12.217122 3.109986 3.495606 2.436768 13.499129 12.720726 13.757815 3.516197 0.000000 6.433582 7.329929 2.157766 2.795263 3.963515 1.119369 2.735118 2.180146 3.330717 2.797294 3.730782 3.620006 4.326888 4.348074 4.898682 5.485611 5.517438 6.019542 5.966884 5.188111 6.112446 6.923470 8.400859 0.000000 4.784868 5.842020 2.116038 3.427709 4.681274 1.104522 3.387699 2.168854 3.889396 2.668076 4.555990 2.722503 2.979473 3.556629 5.858899 3.951704 4.421628 4.605291 6.983743 5.992779 7.065124 5.149015 6.916435 1.799288 0.000000 6.508125 8.046927 2.114762 3.422493 5.720855 3.392273 1.106526 3.886913 2.171826 2.664050 4.586924 3.980554 4.397753 5.171176 4.967440 5.786331 6.394390 6.661270 6.345932 6.896538 7.227808 7.594174 8.552246 3.745011 4.213772 0.000000 7.302027 8.514374 2.163550 2.785300 4.713173 2.742929 1.120602 3.326404 2.177685 2.805366 3.745384 4.279314 5.016167 5.251537 4.247959 6.407360 6.598679 7.102363 5.506555 5.822454 6.217371 8.183688 9.280238 2.563586 3.750214 1.802006 0.000000 5.403226 7.389623 2.764663 2.123761 3.419844 2.167224 3.333806 1.111027 2.781114 4.097256 3.128645 4.454449 4.134542 5.649348 4.355984 5.135249 6.435399 6.235102 5.475393 4.720551 5.652818 5.712757 8.205222 3.091165 2.453672 4.136857 4.036027 0.000000 6.684791 8.193144 3.444391 2.093549 2.240316 2.191647 3.868662 1.100314 3.392079 4.652866 2.552470 5.155843 5.218895 6.095058 3.987249 6.199314 6.973706 7.039714 4.848305 3.518518 4.684617 6.826787 9.224646 2.483097 2.561404 4.911907 4.101423 1.799458 0.000000 7.981487 9.851462 3.424702 2.125650 4.021787 3.875186 2.163747 3.418852 1.100780 4.620567 2.665892 5.884737 6.110147 7.122697 2.580640 7.471913 8.328123 8.492777 3.943647 4.950014 4.985197 8.794050 10.470252 4.109335 4.916241 2.509073 2.445968 3.793992 4.205585 0.000000 6.436334 8.593362 2.770043 2.125497 4.301949 3.343990 2.172038 2.790953 1.111379 4.100029 3.161491 5.016594 4.867010 6.386812 3.598646 6.132376 7.405014 7.310118 4.967497 5.442266 5.782817 7.225134 9.122858 4.044416 4.146039 2.451669 3.088964 2.642768 3.779558 1.792877 0.000000 5.851193 6.247564 2.166586 4.611314 6.370034 2.719852 2.876002 4.184225 4.295768 1.119969 5.799407 2.167678 3.446552 2.646606 6.697871 4.614721 4.053632 4.864363 7.931562 7.613450 8.363086 6.745649 7.128191 2.577483 2.952510 3.205373 2.765864 4.698193 4.851451 4.980092 4.805092 0.000000 5.314773 6.196218 2.093221 4.795098 6.948043 3.396474 2.552955 4.575030 3.987764 1.109384 6.110237 2.157797 3.003318 3.103611 6.828808 4.269429 4.334622 4.809685 8.184365 8.234120 8.840720 6.490472 6.739006 3.718360 3.711854 2.268737 2.939802 4.776419 5.505843 4.624054 4.175818 1.784469 0.000000 2.634177 4.651276 2.633655 4.785963 6.698613 3.306984 3.821569 3.950538 4.399934 2.757474 6.139507 2.176566 1.094531 3.432015 7.149954 2.167460 3.913700 3.443461 8.471295 8.047621 8.896513 3.690105 5.147696 4.291069 2.992669 3.915390 4.727390 3.444516 4.807306 5.405068 3.986376 3.798290 3.095673 0.000000 5.335888 4.602490 4.073647 6.684964 8.253289 4.369842 5.142287 5.884417 6.492960 2.762761 7.896865 2.179854 3.434743 1.096648 8.942346 3.919650 2.174864 3.439245 10.150467 9.511173 10.431910 6.114037 5.585242 4.336402 3.966456 5.338985 5.164977 6.189960 6.391468 7.286914 6.809364 2.401724 3.265668 4.341546 0.000000 9.540689 11.495246 5.115333 2.781242 3.440362 5.135239 3.993847 4.244634 2.725909 6.399726 2.214324 7.625245 7.807502 8.828162 1.092722 9.121472 10.020243 10.165790 2.162255 3.861879 3.433779 10.177190 12.185858 5.211796 6.161175 4.463076 4.014383 4.673067 4.637617 1.963671 3.248264 6.637202 6.526308 7.065689 8.955893 0.000000 4.634367 2.616948 5.886860 8.480692 9.943141 6.063269 7.180114 7.412506 8.368584 4.746151 9.729301 3.456873 3.913898 2.193030 10.898345 3.430444 1.094842 2.155054 12.111078 11.224643 12.284140 5.125026 3.679413 6.281662 5.298012 7.329606 7.429903 7.430536 7.832861 9.289723 8.446450 4.760215 5.196902 5.008264 2.526475 10.966822 0.000000 11.660572 13.585162 7.320761 4.644987 3.916933 7.007241 6.312672 5.936184 5.080333 8.614552 3.442123 9.808905 10.010804 10.932684 2.165164 11.274753 12.115164 12.287749 1.095950 3.418038 2.186621 12.116902 14.377230 6.900148 7.965742 6.885362 6.142315 6.426713 5.912385 4.420336 5.591736 8.708464 8.857685 9.293900 10.992805 2.478986 13.018004 0.000000 10.420387 11.950619 6.949666 4.432950 2.079252 5.835001 6.766854 4.675814 5.806811 8.195618 3.324127 8.927110 9.066594 9.788538 3.865538 10.036615 10.715748 10.850693 3.422601 1.097115 2.185551 10.391618 13.028132 5.646003 6.339602 7.775032 6.640274 5.232410 3.855404 5.968067 6.333552 8.173208 8.933044 8.581874 9.901089 4.957936 11.489471 4.349312 0.000000 12.085690 13.830861 8.098902 5.299480 3.425808 7.323939 7.462549 6.141488 6.303366 9.402368 3.907501 10.399463 10.584842 11.386737 3.449621 11.711619 12.460494 12.629559 2.200992 2.184880 1.093332 12.255302 14.797004 7.112030 8.079869 8.292735 7.249685 6.686255 5.658049 6.015346 6.849800 9.392786 9.914878 9.970285 11.441764 4.350695 13.290725 2.549684 2.534156 0.000000 2.131263 3.777765 5.588787 6.943157 8.017815 5.360466 6.937640 5.635738 7.172568 5.739610 8.018172 4.602996 3.470229 5.062505 9.273786 2.751717 4.616169 3.520514 10.364057 9.226082 10.366098 1.106698 4.454560 6.257506 4.460022 7.311324 7.722463 4.918737 5.916325 8.260306 6.728230 6.465680 6.395598 3.553086 6.071525 9.511027 5.389854 11.328183 9.383117 11.318400 0.000000 2.142758 2.423264 6.621973 8.422899 9.624990 6.560905 8.030862 7.124983 8.517765 6.385251 9.580927 4.985829 3.971106 5.024992 10.833720 2.716154 4.115573 2.836421 11.976953 10.864265 12.014670 1.104987 2.968189 7.356007 5.600634 8.276441 8.763557 6.511781 7.449321 9.596906 8.106687 7.037316 6.939354 4.417208 6.035320 11.010728 4.636141 12.935631 11.017630 12.984387 1.809607 0.000000 2.067864 3.912326 6.778983 8.257494 9.502590 6.835536 8.041696 7.083823 8.270161 6.831980 9.373857 5.628998 4.325764 6.066457 10.524876 3.332005 5.411743 4.062079 11.659607 10.711983 11.769892 1.100749 3.971577 7.799169 6.031168 8.211769 8.933226 6.247612 7.489261 9.312984 7.650699 7.677329 7.266687 4.336587 7.144188 10.642251 6.120576 12.561487 10.929833 12.732542 1.806590 1.813572 0.000000 3.918881 2.068073 8.333687 10.716776 12.244174 8.651313 9.665085 9.560481 10.502960 7.581161 12.010722 6.088964 5.419122 5.624905 13.174665 4.069696 4.328485 3.331155 14.431955 13.551762 14.632388 3.977928 1.100766 9.313137 7.783255 9.631537 10.319100 9.073059 10.048008 11.502316 10.126107 8.126301 7.817977 6.145114 6.464860 13.182346 4.321551 15.331894 13.801379 15.654989 4.938290 3.232775 4.290508 0.000000 3.773150 2.131650 7.409675 10.029750 11.784395 7.972873 8.627813 9.028576 9.624527 6.471587 11.385233 5.080054 4.616400 4.598330 12.452430 3.518533 3.471680 2.747453 13.770836 13.129211 14.111042 4.450507 1.106672 8.585405 7.252623 8.454905 9.239407 8.637391 9.655043 10.548668 9.299551 7.006617 6.522429 5.406252 5.375592 12.347367 3.549462 14.610827 13.496884 15.168644 5.349438 3.999879 4.928563 1.807149 0.000000 2.426440 2.142280 7.056389 9.386560 11.059486 7.532734 8.310436 8.334000 9.056246 6.449672 10.703927 5.046991 4.123468 4.980067 11.788851 2.844188 3.975081 2.716133 13.078259 12.384864 13.379938 2.965662 1.104884 8.322011 6.777293 8.203835 9.077351 7.755153 8.941506 10.031320 8.577523 7.180493 6.594932 4.664356 5.968262 11.723520 4.408460 13.931057 12.730901 14.423083 4.000168 2.720020 3.222977 1.813553 1.809369 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6955830 0.0874801 0.0835916</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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17020 NPrTT= 86457 LenC2= 13679 LenP2D= 42453.</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= 276 RedAO= T EigKep= 4.90D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 260 260 260 262 262 MxSgAt= 46 MxSgA2= 46.</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">-1012.67490045044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.78087945286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105979002426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.96524184396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184362391101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.97934795014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014106106170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99320994545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013861995312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99446994828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001260002834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99449257205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022623769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99450259632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010024269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457698270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074386379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457727187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457752894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457776458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457778765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457778805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457778816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99457778815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1012.99457779</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009523765587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.080450394208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.198127828994e+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=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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=  38226 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">-3.13193590e-01 -9.84289614e-01 -8.96792174e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022080699 0.009346345 0.032561903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404495 0.032459339 -0.024251868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002066826 0.004489527 0.006376549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510274 0.000645861 -0.014285352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014502848 -0.000825226 -0.001648321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009651325 0.011215155 0.000814682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003920766 0.006384512 0.009418227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001772526 -0.000613514 0.006326378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003126337 -0.003535061 -0.004269450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007269261 0.000874811 0.006942537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005882536 0.000890209 0.005274020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019363017 -0.015175639 0.002997723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570424 0.007180166 0.007461690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007270693 -0.003998323 -0.010254291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011023282 -0.012553498 0.002321244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015129194 -0.008476012 -0.001996892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003413439 -0.008805200 -0.006463425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153032 -0.015831062 -0.004616592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007817451 -0.014632000 0.000593832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009323613 0.012956088 -0.001557745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016417519 0.007428544 -0.001383591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991524 0.014085884 -0.005761785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012732761 -0.001343015 0.008369593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003492590 -0.008341276 -0.010661021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007988741 -0.000277238 0.002789020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003881068 -0.002416277 0.005346254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553210 -0.008587053 -0.010375424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005386789 0.007140312 0.003897546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005342758 0.002061508 -0.001768999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006353880 -0.001199415 -0.001673150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004181781 0.003892565 0.009488836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550479 -0.009661634 -0.010194956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004366194 -0.004278848 0.007522147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004858295 0.001065353 0.002498095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467401 -0.005108146 -0.002728951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003925953 -0.005172522 -0.000785377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005710828 0.001504785 -0.003950226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004876637 -0.004771733 -0.001420787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848478 0.008453261 -0.000339559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005800226 0.004011621 -0.000661296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009924769 0.000783385 -0.001948734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332975 0.002567859 -0.008688406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577240 0.002002376 0.004769350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056029 0.004382870 -0.003438124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629227 -0.009649993 0.000182197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224257 -0.000569652 0.009172498</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032561903</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008338245</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02610767392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615656679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048892868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615625778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000309009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615694198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000684196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615701608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615702523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615702542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615702544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615702547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1013.02615703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008028856209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.015509476038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.166562559671e+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=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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=  38226 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"/>
                  </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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008028856209D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7067.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:47:20.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.275398 -0.271908 -0.065588 -0.160354 -0.020424 -0.374768 -0.363418 -0.394237 -0.402638 -0.524259 0.189513 0.534866 -0.517029 -0.494095 -0.346981 0.218071 -0.341414 0.167296 -0.178663 -0.368052 -0.201495 -0.531571 -0.531504 0.196589 0.237511 0.213608 0.187617 0.226101 0.221781 0.212419 0.227044 0.197281 0.230644 0.295256 0.244491 0.243495 0.248939 0.237603 0.241151 0.234301 0.215786 0.233987 0.231007 0.230350 0.212329 0.234761</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.59138387e-01 -6.58400464e-01 4.64790358e-01</array>
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                         units="nonsi:debye">0.1591384 -0.6584005 0.4647904</array>
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                     </property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H23N3O2)]</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="3.9500"
                        y3="1.56962"
                        z3="1.36585"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.91554"
                        y3="0.82885"
                        z3="-0.67352"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.23609"
                        y3="-1.2368"
                        z3="0.22362"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.91335"
                        y3="-0.17978"
                        z3="0.31838"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.48532"
                        y3="1.05776"
                        z3="-0.92173"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.72519"
                        y3="-0.32406"
                        z3="-0.84195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34953"
                        y3="-2.04964"
                        z3="0.76198"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8193"
                        y3="0.60492"
                        z3="-0.29261"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4572"
                        y3="-1.13947"
                        z3="1.33538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92122"
                        y3="-2.05641"
                        z3="-0.20166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.25089"
                        y3="0.12126"
                        z3="0.0617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.20714"
                        y3="-1.24852"
                        z3="-0.35494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49774"
                        y3="-0.18589"
                        z3="0.53419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14947"
                        y3="-1.5773"
                        z3="-1.35963"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.34114"
                        y3="-0.49736"
                        z3="0.76141"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.70978"
                        y3="0.5259"
                        z3="0.43831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.37962"
                        y3="-0.88788"
                        z3="-1.44421"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67843"
                        y3="0.15206"
                        z3="-0.53953"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.65763"
                        y3="-0.15178"
                        z3="0.41107"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.76982"
                        y3="1.37353"
                        z3="-1.23491"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.89833"
                        y3="0.80031"
                        z3="-0.61141"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.09392"
                        y3="2.91244"
                        z3="0.75633"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.81433"
                        y3="0.69973"
                        z3="0.49768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.13136"
                        y3="-0.90126"
                        z3="-1.71077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.12307"
                        y3="0.2844"
                        z3="-1.20277"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.96106"
                        y3="-2.69591"
                        z3="1.57181"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.80094"
                        y3="-2.71045"
                        z3="-0.02244"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3709"
                        y3="1.2717"
                        z3="0.47467"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25749"
                        y3="1.22307"
                        z3="-1.09046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.29163"
                        y3="-1.77217"
                        z3="1.67469"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.05101"
                        y3="-0.59642"
                        z3="2.21588"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.71981"
                        y3="-2.6068"
                        z3="-1.15604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.07428"
                        y3="-2.83007"
                        z3="0.57856"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.76376"
                        y3="0.10196"
                        z3="1.29341"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.92859"
                        y3="-2.3814"
                        z3="-2.07187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.17225"
                        y3="-1.21777"
                        z3="1.56548"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.12632"
                        y3="-1.14214"
                        z3="-2.20347"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.4954"
                        y3="-0.61925"
                        z3="0.94091"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.8874"
                        y3="2.12501"
                        z3="-2.02556"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.91092"
                        y3="1.09068"
                        z3="-0.90419"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.14379"
                        y3="3.21385"
                        z3="0.27553"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9106"
                        y3="2.92462"
                        z3="0.0121"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.32148"
                        y3="3.59117"
                        z3="1.59251"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.69947"
                        y3="1.30804"
                        z3="0.25648"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.10986"
                        y3="-0.35805"
                        z3="0.63369"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.32443"
                        y3="1.07238"
                        z3="1.41523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/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-5734.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=000115953-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">000115953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000431 0.000078 0.071742 0.025542</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">-2.300747e-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">1827.8919205091</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="3.949998"
                                 y3="1.569618"
                                 z3="1.365846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.915535"
                                 y3="0.828851"
                                 z3="-0.673516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.236088"
                                 y3="-1.236799"
                                 z3="0.223617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.913349"
                                 y3="-0.179776"
                                 z3="0.318378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.485319"
                                 y3="1.057764"
                                 z3="-0.921725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.725194"
                                 y3="-0.324062"
                                 z3="-0.841945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.349529"
                                 y3="-2.049639"
                                 z3="0.761978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8193"
                                 y3="0.604917"
                                 z3="-0.292607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.457197"
                                 y3="-1.139471"
                                 z3="1.335384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.921223"
                                 y3="-2.056407"
                                 z3="-0.201663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.250891"
                                 y3="0.121262"
                                 z3="0.061704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.207143"
                                 y3="-1.248522"
                                 z3="-0.354939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.497742"
                                 y3="-0.185885"
                                 z3="0.534187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.149465"
                                 y3="-1.577303"
                                 z3="-1.359633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.341138"
                                 y3="-0.497358"
                                 z3="0.761406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.709778"
                                 y3="0.525898"
                                 z3="0.438314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.379624"
                                 y3="-0.887884"
                                 z3="-1.444205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.678428"
                                 y3="0.152059"
                                 z3="-0.539525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.657634"
                                 y3="-0.151781"
                                 z3="0.411072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.769821"
                                 y3="1.373533"
                                 z3="-1.234914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.898333"
                                 y3="0.800312"
                                 z3="-0.611407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.093921"
                                 y3="2.91244"
                                 z3="0.756334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.814334"
                                 y3="0.699728"
                                 z3="0.497684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.131355"
                                 y3="-0.901261"
                                 z3="-1.710773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.123069"
                                 y3="0.284398"
                                 z3="-1.20277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.961062"
                                 y3="-2.695914"
                                 z3="1.571807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.800943"
                                 y3="-2.710446"
                                 z3="-0.022437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.370895"
                                 y3="1.271696"
                                 z3="0.474674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.257491"
                                 y3="1.223073"
                                 z3="-1.090456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.291632"
                                 y3="-1.772168"
                                 z3="1.67469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.05101"
                                 y3="-0.596423"
                                 z3="2.215881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.719813"
                                 y3="-2.606801"
                                 z3="-1.156037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.074284"
                                 y3="-2.83007"
                                 z3="0.578561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.763764"
                                 y3="0.10196"
                                 z3="1.293409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.928594"
                                 y3="-2.381396"
                                 z3="-2.071875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.172248"
                                 y3="-1.217766"
                                 z3="1.565478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.126321"
                                 y3="-1.142141"
                                 z3="-2.203465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.495404"
                                 y3="-0.619245"
                                 z3="0.940905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.887399"
                                 y3="2.125008"
                                 z3="-2.02556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.910923"
                                 y3="1.090684"
                                 z3="-0.904191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.143786"
                                 y3="3.213853"
                                 z3="0.275527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.910598"
                                 y3="2.924619"
                                 z3="0.012098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.321479"
                                 y3="3.591174"
                                 z3="1.592506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.699467"
                                 y3="1.308043"
                                 z3="0.25648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.109858"
                                 y3="-0.358048"
                                 z3="0.633692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.324429"
                                 y3="1.072376"
                                 z3="1.415232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.927639 0.000000 5.167589 6.550895 0.000000 7.159825 8.941497 2.879931 0.000000 8.754973 10.406333 4.963143 2.353816 0.000000 5.506159 6.742170 1.485845 2.480966 4.006788 0.000000 6.445825 7.945282 1.479964 2.477640 4.724827 2.437207 0.000000 6.079960 7.747445 2.482935 1.478509 2.776422 1.536829 2.894737 0.000000 6.956453 8.832475 2.485724 1.470847 3.746420 2.899222 1.544062 2.469850 0.000000 4.977813 5.787099 1.480537 4.300713 6.280704 2.474201 2.466772 3.821176 3.823219 0.000000 8.429300 10.217507 4.241366 1.394820 1.378087 3.666802 3.690677 2.504415 2.535556 5.618039 0.000000 3.733706 4.262528 2.510825 5.273994 7.101355 3.112941 3.813031 4.432986 4.962374 1.526356 6.614840 0.000000 2.425386 3.764246 2.945284 5.415396 7.240821 3.507157 4.281000 4.466073 5.109077 2.554553 6.772121 1.415694 0.000000 4.239363 3.729809 3.752945 6.444107 8.088589 4.105070 4.996527 5.530755 6.236142 2.556462 7.724674 1.416149 2.438717 0.000000 9.537450 11.424995 5.186282 2.488231 2.446173 4.889551 4.282817 3.837877 3.009797 6.524975 1.435588 7.667269 7.848355 8.817904 0.000000 1.416818 2.488636 4.327014 6.661694 8.324194 4.693663 5.686364 5.577741 6.450563 3.854077 7.979838 2.456772 1.408850 2.823122 9.114303 0.000000 3.757696 2.429025 4.920180 7.536284 9.090971 5.171052 6.248209 6.479297 7.384547 3.856150 8.818839 2.456875 2.819276 1.412707 9.975492 2.447724 0.000000 2.484054 1.416487 5.163698 7.647300 9.216325 5.432981 6.548103 6.518168 7.490025 4.371277 8.949590 2.846568 2.454069 2.449693 10.124518 1.426256 1.410394 0.000000 10.788729 12.657905 6.515263 3.745537 2.821046 6.065771 5.648095 4.947447 4.412885 7.838502 2.447248 8.965148 9.156267 10.067110 1.405460 10.389573 11.216281 11.379906 0.000000 10.063662 11.711507 6.289940 3.603459 1.359317 5.337089 5.936722 4.133440 4.888261 7.589609 2.357233 8.442836 8.597331 9.395565 2.769349 9.663383 10.400435 10.542366 2.413310 0.000000 11.053852 12.814050 7.016594 4.207751 2.446470 6.278934 6.387302 5.092778 5.222685 8.335118 2.814807 9.336658 9.516890 10.352349 2.448146 10.663453 11.433979 11.595119 1.417703 1.410986 0.000000 1.481685 3.115139 6.020710 7.671730 8.936390 6.021072 7.365691 6.433593 7.724664 5.972706 8.826612 4.701964 3.492385 5.052436 10.032302 2.438090 4.400734 3.104932 11.185016 10.179721 11.276588 0.000000 3.116863 1.481966 7.316673 9.769007 11.394080 7.725751 8.618441 8.670247 9.489240 6.543250 11.088909 5.074333 4.406655 4.697421 12.217122 3.109985 3.495605 2.436768 13.499129 12.720726 13.757814 3.516197 0.000000 6.433582 7.329928 2.157766 2.795263 3.963515 1.119369 2.735118 2.180146 3.330717 2.797294 3.730782 3.620006 4.326887 4.348075 4.898681 5.485611 5.517438 6.019542 5.966884 5.188111 6.112446 6.923470 8.400858 0.000000 4.784868 5.842020 2.116037 3.427708 4.681273 1.104522 3.387700 2.168854 3.889396 2.668077 4.555989 2.722504 2.979473 3.556629 5.858898 3.951703 4.421628 4.605291 6.983743 5.992779 7.065123 5.149015 6.916435 1.799287 0.000000 6.508125 8.046927 2.114762 3.422493 5.720856 3.392273 1.106527 3.886914 2.171827 2.664050 4.586923 3.980555 4.397752 5.171176 4.967440 5.786331 6.394390 6.661270 6.345932 6.896539 7.227808 7.594174 8.552246 3.745011 4.213772 0.000000 7.302027 8.514374 2.163550 2.785299 4.713173 2.742929 1.120601 3.326404 2.177684 2.805366 3.745383 4.279315 5.016167 5.251537 4.247958 6.407360 6.598679 7.102363 5.506555 5.822455 6.217370 8.183688 9.280238 2.563587 3.750213 1.802006 0.000000 5.403226 7.389622 2.764663 2.123762 3.419844 2.167224 3.333807 1.111027 2.781115 4.097256 3.128645 4.454449 4.134542 5.649348 4.355984 5.135248 6.435398 6.235102 5.475394 4.720552 5.652817 5.712757 8.205221 3.091165 2.453672 4.136858 4.036027 0.000000 6.684791 8.193144 3.444391 2.093549 2.240316 2.191647 3.868663 1.100314 3.392078 4.652866 2.552470 5.155844 5.218895 6.095058 3.987249 6.199314 6.973706 7.039714 4.848306 3.518518 4.684616 6.826788 9.224646 2.483097 2.561404 4.911907 4.101423 1.799458 0.000000 7.981486 9.851462 3.424702 2.125651 4.021787 3.875186 2.163746 3.418852 1.100780 4.620567 2.665892 5.884737 6.110147 7.122697 2.580640 7.471912 8.328123 8.492777 3.943647 4.950015 4.985197 8.794050 10.470251 4.109335 4.916241 2.509073 2.445968 3.793992 4.205585 0.000000 6.436334 8.593361 2.770043 2.125498 4.301949 3.343990 2.172037 2.790953 1.111379 4.100029 3.161491 5.016594 4.867009 6.386812 3.598646 6.132375 7.405014 7.310118 4.967497 5.442267 5.782816 7.225135 9.122858 4.044416 4.146039 2.451669 3.088963 2.642769 3.779559 1.792877 0.000000 5.851193 6.247564 2.166587 4.611314 6.370034 2.719852 2.876002 4.184225 4.295769 1.119968 5.799407 2.167679 3.446552 2.646607 6.697870 4.614721 4.053632 4.864363 7.931562 7.613451 8.363085 6.745650 7.128191 2.577484 2.952511 3.205373 2.765864 4.698193 4.851451 4.980092 4.805092 0.000000 5.314772 6.196217 2.093221 4.795099 6.948043 3.396474 2.552956 4.575030 3.987764 1.109383 6.110237 2.157797 3.003318 3.103610 6.828808 4.269428 4.334621 4.809684 8.184366 8.234121 8.840719 6.490472 6.739005 3.718360 3.711854 2.268737 2.939803 4.776419 5.505843 4.624054 4.175818 1.784469 0.000000 2.634177 4.651276 2.633655 4.785964 6.698613 3.306984 3.821569 3.950539 4.399935 2.757474 6.139507 2.176566 1.094530 3.432014 7.149954 2.167460 3.913700 3.443461 8.471295 8.047622 8.896513 3.690106 5.147695 4.291069 2.992670 3.915390 4.727390 3.444517 4.807307 5.405068 3.986376 3.798290 3.095673 0.000000 5.335888 4.602490 4.073647 6.684964 8.253289 4.369842 5.142288 5.884416 6.492961 2.762761 7.896864 2.179854 3.434743 1.096649 8.942346 3.919650 2.174865 3.439246 10.150467 9.511173 10.431909 6.114037 5.585243 4.336402 3.966456 5.338985 5.164977 6.189960 6.391468 7.286914 6.809364 2.401724 3.265668 4.341546 0.000000 9.540688 11.495245 5.115333 2.781242 3.440361 5.135239 3.993846 4.244633 2.725908 6.399726 2.214324 7.625245 7.807502 8.828162 1.092723 9.121472 10.020243 10.165789 2.162255 3.861880 3.433779 10.177190 12.185857 5.211795 6.161175 4.463076 4.014382 4.673067 4.637617 1.963671 3.248264 6.637202 6.526308 7.065689 8.955893 0.000000 4.634367 2.616947 5.886860 8.480692 9.943142 6.063268 7.180114 7.412506 8.368584 4.746150 9.729300 3.456872 3.913897 2.193029 10.898344 3.430444 1.094842 2.155054 12.111078 11.224643 12.284139 5.125026 3.679412 6.281662 5.298012 7.329606 7.429902 7.430535 7.832861 9.289723 8.446449 4.760215 5.196901 5.008264 2.526474 10.966822 0.000000 11.660571 13.585162 7.320761 4.644987 3.916933 7.007241 6.312671 5.936184 5.080333 8.614552 3.442123 9.808905 10.010804 10.932684 2.165165 11.274753 12.115164 12.287749 1.095949 3.418039 2.186620 12.116902 14.377230 6.900148 7.965742 6.885363 6.142315 6.426713 5.912385 4.420336 5.591736 8.708463 8.857686 9.293901 10.992805 2.478986 13.018004 0.000000 10.420387 11.950619 6.949666 4.432950 2.079252 5.835002 6.766854 4.675814 5.806811 8.195619 3.324128 8.927110 9.066594 9.788538 3.865538 10.036615 10.715748 10.850693 3.422602 1.097115 2.185552 10.391618 13.028131 5.646003 6.339602 7.775033 6.640274 5.232411 3.855404 5.968068 6.333553 8.173208 8.933044 8.581875 9.901089 4.957936 11.489471 4.349312 0.000000 12.085690 13.830861 8.098902 5.299480 3.425807 7.323939 7.462549 6.141488 6.303365 9.402368 3.907501 10.399463 10.584841 11.386736 3.449621 11.711618 12.460493 12.629559 2.200993 2.184880 1.093333 12.255302 14.797003 7.112029 8.079868 8.292735 7.249685 6.686255 5.658049 6.015347 6.849800 9.392786 9.914878 9.970285 11.441764 4.350695 13.290724 2.549685 2.534155 0.000000 2.131263 3.777765 5.588788 6.943158 8.017816 5.360466 6.937641 5.635738 7.172568 5.739611 8.018172 4.602997 3.470230 5.062505 9.273786 2.751717 4.616169 3.520514 10.364058 9.226083 10.366098 1.106699 4.454560 6.257506 4.460022 7.311324 7.722464 4.918737 5.916326 8.260307 6.728230 6.465681 6.395598 3.553086 6.071525 9.511027 5.389854 11.328183 9.383117 11.318400 0.000000 2.142758 2.423264 6.621972 8.422899 9.624990 6.560905 8.030863 7.124983 8.517765 6.385251 9.580926 4.985829 3.971106 5.024991 10.833720 2.716154 4.115572 2.836420 11.976953 10.864265 12.014670 1.104987 2.968189 7.356007 5.600634 8.276441 8.763557 6.511781 7.449321 9.596906 8.106687 7.037317 6.939354 4.417208 6.035319 11.010728 4.636140 12.935631 11.017630 12.984387 1.809607 0.000000 2.067864 3.912326 6.778982 8.257494 9.502590 6.835535 8.041696 7.083823 8.270161 6.831980 9.373856 5.628998 4.325764 6.066457 10.524875 3.332005 5.411742 4.062078 11.659606 10.711983 11.769891 1.100748 3.971577 7.799168 6.031168 8.211769 8.933225 6.247611 7.489261 9.312983 7.650698 7.677329 7.266687 4.336586 7.144187 10.642250 6.120575 12.561486 10.929832 12.732541 1.806590 1.813573 0.000000 3.918881 2.068074 8.333687 10.716777 12.244175 8.651313 9.665086 9.560482 10.502961 7.581162 12.010722 6.088964 5.419122 5.624905 13.174665 4.069697 4.328485 3.331156 14.431955 13.551762 14.632388 3.977927 1.100767 9.313137 7.783256 9.631538 10.319101 9.073059 10.048008 11.502316 10.126107 8.126302 7.817977 6.145114 6.464861 13.182346 4.321552 15.331894 13.801379 15.654989 4.938290 3.232774 4.290508 0.000000 3.773150 2.131649 7.409675 10.029750 11.784395 7.972873 8.627814 9.028577 9.624528 6.471587 11.385233 5.080054 4.616401 4.598330 12.452430 3.518533 3.471680 2.747453 13.770837 13.129211 14.111041 4.450507 1.106672 8.585406 7.252624 8.454905 9.239408 8.637391 9.655043 10.548668 9.299551 7.006618 6.522429 5.406251 5.375593 12.347367 3.549462 14.610828 13.496884 15.168644 5.349438 3.999878 4.928563 1.807149 0.000000 2.426440 2.142281 7.056389 9.386560 11.059486 7.532733 8.310436 8.334000 9.056246 6.449672 10.703927 5.046991 4.123469 4.980067 11.788851 2.844188 3.975081 2.716133 13.078259 12.384864 13.379937 2.965661 1.104884 8.322011 6.777294 8.203835 9.077351 7.755152 8.941506 10.031320 8.577523 7.180494 6.594932 4.664356 5.968262 11.723519 4.408460 13.931057 12.730900 14.423082 4.000168 2.720020 3.222977 1.813553 1.809369 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H23N3O2</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="-3.926588"
                                 y3="1.544873"
                                 z3="-1.244349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.852053"
                                 y3="0.576888"
                                 z3="0.73723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.364938"
                                 y3="-1.186841"
                                 z3="-0.336316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.00159"
                                 y3="-0.028545"
                                 z3="-0.356763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.534978"
                                 y3="1.165717"
                                 z3="0.970984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.826922"
                                 y3="-0.342217"
                                 z3="0.79546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.503895"
                                 y3="-1.914265"
                                 z3="-0.939577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.883456"
                                 y3="0.665913"
                                 z3="0.316656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.574522"
                                 y3="-0.922515"
                                 z3="-1.443879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.759443"
                                 y3="-2.078692"
                                 z3="0.027495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.328841"
                                 y3="0.300351"
                                 z3="-0.081525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.072839"
                                 y3="-1.332648"
                                 z3="0.246975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.406906"
                                 y3="-0.215596"
                                 z3="-0.556011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.996745"
                                 y3="-1.772551"
                                 z3="1.225933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.436647"
                                 y3="-0.221904"
                                 z3="-0.830477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.643325"
                                 y3="0.44185"
                                 z3="-0.401452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.250533"
                                 y3="-1.137172"
                                 z3="1.367542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.592069"
                                 y3="-0.041825"
                                 z3="0.547311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.741802"
                                 y3="0.143336"
                                 z3="-0.458338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.809022"
                                 y3="1.502969"
                                 z3="1.303872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.95387"
                                 y3="1.021436"
                                 z3="0.634296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.115442"
                                 y3="2.830233"
                                 z3="-0.531908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.752433"
                                 y3="0.506216"
                                 z3="-0.437736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.258787"
                                 y3="-0.969821"
                                 z3="1.615578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.040678"
                                 y3="0.205033"
                                 z3="1.205039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.134337"
                                 y3="-2.50956"
                                 z3="-1.795994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.983514"
                                 y3="-2.61697"
                                 z3="-0.210249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.406729"
                                 y3="1.37335"
                                 z3="-0.395135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.303653"
                                 y3="1.235938"
                                 z3="1.158794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.429307"
                                 y3="-1.496087"
                                 z3="-1.833845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.143799"
                                 y3="-0.328033"
                                 z3="-2.278284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.532661"
                                 y3="-2.693704"
                                 z3="0.935603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.88897"
                                 y3="-2.794602"
                                 z3="-0.810018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.688284"
                                 y3="0.156876"
                                 z3="-1.29279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.742752"
                                 y3="-2.620842"
                                 z3="1.87287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.289234"
                                 y3="-0.883484"
                                 z3="-1.68758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.98308"
                                 y3="-1.476647"
                                 z3="2.107007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.592824"
                                 y3="-0.250716"
                                 z3="-1.025426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.903954"
                                 y3="2.194668"
                                 z3="2.150158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.956985"
                                 y3="1.325033"
                                 z3="0.94569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.174039"
                                 y3="3.127969"
                                 z3="-0.032013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.927653"
                                 y3="2.754821"
                                 z3="0.213494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.372307"
                                 y3="3.562991"
                                 z3="-1.31212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.657574"
                                 y3="1.06125"
                                 z3="-0.147315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.010273"
                                 y3="-0.547918"
                                 z3="-0.654628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.281716"
                                 y3="0.966538"
                                 z3="-1.325033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,19,21,15,14,17,20,6,7,8,9,13,10,12,18,16,11,5,3,4,2,1/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4s5;s10;s12;s12;s11;s1s13;s14;s2s16s17;s15;s5;s19s20;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6955830 0.0874801 0.0835916</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= 17020 NPrTT= 86457 LenC2= 13679 LenP2D= 42453.</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= 276 RedAO= T EigKep= 4.90D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 260 260 262 262 262 MxSgAt= 46 MxSgA2= 46.</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">-1012.73021801112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.81473056956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084512558443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.97995852112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165227951560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.99624982661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016291305495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02454712531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028297298696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02614465461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001597529299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02620760390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062949292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02623657409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028970190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615429578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082278311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615465426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615528150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615575632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615580530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615580702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615580742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615580741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02615580746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1013.02615581</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008028919286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.015509385503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.166562389900e+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=741510421.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250942 IEndB=      250942 NGot=   939524096 MDV=   208640504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640504 LenY=   208563887</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=  38226 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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523356 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=741273111.</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= 38226 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.23D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.61D+02 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.18D-01 5.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.95D-04 8.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.27D-08 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.14D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.66D-15 2.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 641 with 141 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 229.63 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">329.106 -3.035 190.122 -1.390 3.761 169.675</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">505.960 -18.524 341.730 -10.837 9.720 336.894</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">PT4597.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T02:06:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.77804 -18.77714 -14.01734 -13.99484 -13.98021 -9.96921 -9.95669 -9.95631 -9.93776 -9.93721 -9.93538 -9.92766 -9.92697 -9.92566 -9.91647 -9.91629 -9.91297 -9.91237 -9.90516 -9.90389 -9.90299 -9.89825 -9.89463 -0.95959 -0.93963 -0.88770 -0.85149 -0.82169 -0.77389 -0.71930 -0.70488 -0.69668 -0.68326 -0.67931 -0.64614 -0.62627 -0.61447 -0.59486 -0.58690 -0.55446 -0.55208 -0.54395 -0.51665 -0.50444 -0.47962 -0.46642 -0.44533 -0.44216 -0.43669 -0.43201 -0.42494 -0.41820 -0.40855 -0.40628 -0.39971 -0.39753 -0.39243 -0.38754 -0.38236 -0.37820 -0.37420 -0.37230 -0.35950 -0.35012 -0.34534 -0.33629 -0.33107 -0.32401 -0.32182 -0.31742 -0.31281 -0.30576 -0.30037 -0.29378 -0.27985 -0.25825 -0.24631 -0.24294 -0.22490 -0.20544 -0.19687 -0.19464 -0.17495 -0.16478</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.04634 -0.03624 -0.03350 -0.02096 0.03555 0.05863 0.07544 0.07919 0.08730 0.09190 0.09794 0.10439 0.10584 0.10862 0.11425 0.11946 0.12719 0.12759 0.13240 0.13636 0.13803 0.14487 0.14702 0.15200 0.15560 0.16088 0.16492 0.16605 0.16917 0.17534 0.17673 0.17823 0.18122 0.18668 0.18869 0.19231 0.19957 0.20347 0.20974 0.21698 0.21953 0.22350 0.22840 0.23396 0.23725 0.24223 0.24817 0.25417 0.26074 0.27051 0.27293 0.27978 0.28954 0.29203 0.29617 0.30332 0.30698 0.31009 0.31613 0.32321 0.32578 0.33079 0.34091 0.34157 0.34710 0.35002 0.35526 0.36001 0.36824 0.37198 0.37713 0.38070 0.38749 0.39180 0.39748 0.40423 0.40744 0.41026 0.41277 0.41994 0.42703 0.43573 0.43653 0.44425 0.45220 0.45733 0.46905 0.47493 0.47790 0.48903 0.50472 0.51652 0.51879 0.52444 0.54114 0.55470 0.57623 0.58106 0.58857 0.60059 0.60932 0.61692 0.62275 0.63363 0.64671 0.65308 0.66790 0.70121 0.71447 0.72182 0.73010 0.74849 0.76977 0.79550 0.81813 0.82802 0.83620 0.84750 0.85769 0.87082 0.87865 0.88967 0.89609 0.90244 0.91290 0.92008 0.92364 0.93571 0.94971 0.95929 0.97420 0.97923 0.98417 0.99373 0.99840 1.02368 1.03737 1.04301 1.05248 1.07259 1.07950 1.08337 1.10361 1.11156 1.11777 1.13033 1.13567 1.13874 1.15059 1.15905 1.17636 1.18471 1.20017 1.20332 1.20939 1.22121 1.24418 1.26305 1.33198 1.34689 1.37895 1.40669 1.45278 1.46494 1.51289 1.55523 1.56661 1.72641 1.76156 22.30992 22.33062 22.50371 22.51102 22.51644 22.53547 22.54689 22.55528 22.57512 22.59066 22.61247 22.63415 22.64072 22.66762 22.67710 22.72221 22.73980 22.79032 31.51703 31.53810 31.58784 41.55352 41.56870</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.306060 -0.300796 -0.097006 -0.149127 -0.107793 -0.354765 -0.342522 -0.403662 -0.378848 -0.492196 0.247404 0.507228 -0.516089 -0.462954 -0.323552 0.229086 -0.334091 0.172740 -0.180202 -0.346944 -0.220763 -0.530308 -0.529879 0.200133 0.226879 0.209625 0.183442 0.212082 0.272679 0.198160 0.219887 0.198369 0.219706 0.288689 0.235746 0.214413 0.248149 0.228194 0.230994 0.226939 0.221652 0.253122 0.228560 0.228336 0.221540 0.253802</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N 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="23">-0.306060 -0.300796 -0.097006 -0.149127 -0.107793 0.072247 0.050545 0.081100 0.039199 -0.074120 0.247404 0.507228 -0.227400 -0.227208 -0.109139 0.229086 -0.085942 0.172740 0.047993 -0.115951 0.006177 0.173026 0.173799</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.38190470e-01 -6.25964078e-01 -5.13944892e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29105728e+02 -3.03512108e+00 1.90121629e+02 -1.38963954e+00 3.76106940e+00 1.69674556e+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">-11.5971 0.0004 0.0007 0.0011 3.6278 6.4264 15.2107 24.4818 27.6793</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">14.8167 22.9013 27.5293 40.5267 63.8554 73.5664 104.4671 105.5337 135.9024 140.9757 159.1796 162.2498 166.6596 187.3600 220.6913 239.7885 256.4869 271.0819 283.1236 307.7159 346.0025 353.4973 384.4123 402.0702 410.2967 436.6848 461.2747 473.9204 491.8402 508.9802 526.6569 551.9418 574.7335 607.0051 618.7166 626.8288 705.8280 726.6243 728.5355 731.4552 750.1155 766.9528 774.9052 830.3831 839.9800 846.0494 884.3457 911.9831 926.5963 939.3683 942.5117 946.5937 951.4115 954.1903 975.8153 984.4315 1000.4036 1007.5030 1042.0244 1053.8843 1055.7667 1087.8165 1091.7023 1099.0003 1112.7497 1114.3462 1122.9979 1144.5247 1146.3821 1152.1947 1156.9474 1170.0259 1182.1895 1183.7655 1203.9221 1231.4350 1240.8492 1250.3901 1256.1432 1281.5125 1299.2337 1301.3680 1329.2912 1330.5441 1340.1106 1358.2885 1362.1981 1368.1761 1387.3177 1393.2395 1404.1131 1423.4301 1425.7569 1442.6270 1454.0597 1455.0738 1457.8811 1459.6516 1462.4589 1464.7793 1474.5299 1477.5735 1483.1933 1487.6617 1488.4574 1551.2597 1576.3798 1598.4615 1613.8926 2846.4640 2856.0368 2869.8589 2949.2538 2954.6242 2970.1855 2971.9210 2983.8622 3026.4122 3046.7643 3066.7261 3068.2278 3092.1654 3097.9494 3117.5466 3119.5265 3119.6715 3124.8970 3133.4797 3157.1243 3161.0235 3164.1195 3176.2571</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.8590 4.3933 4.4734 4.5680 3.3173 3.5552 2.7310 3.5053 3.9213 3.5477 1.3972 2.4684 1.3871 1.9607 4.4544 4.2931 2.1172 4.7004 2.8407 2.1492 4.6190 5.5434 3.3761 2.1873 3.4107 4.6102 3.0421 3.4609 3.6393 2.8223 5.2372 4.8458 5.2481 3.6331 4.6699 2.6308 5.9536 1.7005 4.4608 4.2543 3.6726 2.5335 3.4287 1.4814 1.5533 1.4062 4.9585 1.5648 3.8093 2.1234 1.4156 6.1608 3.9472 1.4988 1.3209 3.6230 2.4247 1.9518 2.4933 1.9059 1.9452 2.4644 1.8927 2.2457 1.2682 1.2453 1.8605 3.1649 1.8715 1.3083 1.4852 1.1519 1.8242 1.8564 1.1306 1.4782 2.0863 1.7781 1.5080 1.5550 1.5879 1.8163 1.6246 1.6638 1.9384 1.6264 1.3347 2.8017 2.0885 2.0228 1.8471 1.1841 2.1489 1.3686 1.1177 1.0918 1.0551 1.0764 1.1001 1.1578 1.1733 1.0825 2.2775 1.0731 2.7533 5.2386 7.3018 6.0622 6.7917 1.0704 1.0710 1.0693 1.0695 1.0694 1.0309 1.0311 1.0866 1.0892 1.0897 1.1035 1.1037 1.0908 1.0922 1.0894 1.1028 1.1027 1.0889 1.0885 1.0918 1.0949 1.0923 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0006 0.0014 0.0020 0.0044 0.0080 0.0113 0.0176 0.0230 0.0427 0.0415 0.0209 0.0383 0.0227 0.0406 0.1278 0.1454 0.0821 0.2035 0.1342 0.1199 0.3258 0.4081 0.2939 0.2083 0.3383 0.5180 0.3814 0.4580 0.5187 0.4308 0.8559 0.8698 1.0214 0.7887 1.0533 0.6090 1.7476 0.5290 1.3950 1.3411 1.2175 0.8780 1.2130 0.6018 0.6457 0.5930 2.2848 0.7668 1.9270 1.1040 0.7409 3.2525 2.1051 0.8040 0.7411 2.0687 1.4298 1.1673 1.5951 1.2472 1.2775 1.7182 1.3291 1.5981 0.9252 0.9111 1.3824 2.4426 1.4491 1.0233 1.1713 0.9291 1.5021 1.5327 0.9655 1.3207 1.8926 1.6379 1.4019 1.5046 1.5792 1.8124 1.6914 1.7355 2.0511 1.7679 1.4592 3.0900 2.3683 2.3134 2.1456 1.4135 2.5737 1.6781 1.3924 1.3619 1.3213 1.3512 1.3863 1.4636 1.5030 1.3924 2.9519 1.3993 3.5940 7.4274 10.6906 9.1262 10.4227 5.1098 5.1471 5.1886 5.4809 5.5005 5.3583 5.3659 5.6999 5.8776 5.9600 6.1148 6.1219 6.1451 6.1758 6.2381 6.3229 6.3228 6.2648 6.2967 6.4116 6.4458 6.4434 6.5388</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.1041 0.2825 0.5853 0.3011 0.0907 4.7774 7.1598 2.9516 4.7994 0.7056 0.9799 1.8950 0.7279 2.8750 1.9687 9.9960 3.2758 4.5723 10.0575 6.4201 1.6671 1.4405 1.5783 1.2642 3.6278 5.0281 1.3111 5.3229 7.9968 7.4911 4.8897 15.7456 6.7933 2.6071 4.1414 2.5822 15.1078 32.5836 3.0221 8.5746 2.3965 65.6487 1.9844 41.5504 0.1885 0.1672 10.9184 21.7984 14.7267 5.2136 1.1840 57.4146 80.8344 3.6855 0.1778 52.1448 54.4247 25.1045 7.6238 2.8556 7.0996 59.0839 14.5007 6.1066 21.1732 1.3929 20.5900 15.5154 36.3793 0.5011 14.7456 5.4781 11.5410 9.8709 5.3427 47.1012 83.8601 127.8041 61.4683 10.5035 24.1560 33.9219 41.4025 15.9555 51.0447 8.1478 16.5965 5.5072 5.9426 1.7731 16.5732 2.5357 29.6522 16.9320 57.3583 13.4663 14.9615 9.2728 10.7128 69.5429 35.9237 11.0629 101.0684 47.9546 178.5026 45.9461 6.0183 411.2829 5.0466 35.8700 78.9555 136.0368 40.2866 99.1629 93.5469 55.0891 21.7752 53.8251 35.7432 33.6878 22.9680 25.4138 9.6799 31.0789 21.6436 29.0903 11.6405 12.3741 4.7280 7.5410 33.7477 16.5732</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 7 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 1</array>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.369</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.780</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.752</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0884</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8689 -3.1135 1.4671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6115 2.1861 -7.7977 -6.8689 -3.1135 1.4671</array>
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                  <bond atomRefs2="a23 a46" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
